Structure of molecule 1602

Molecule card · MolClass #1602

Norfloxacin

Norfloxacin: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
NorfloxacinFlucanozole Synergizer · compound_name
norfloxacinBlood Brain Barrier · compound_name
103163909Liver Toxcicity · compound_name
MolClass ID
1602
InChIKey
OGJPXUAPXNRGGI-UHFFFAOYSA-N
Canonical SMILES
CCN2C=C(C(=O)O)C(=O)c1cc(F)c(cc12)N3CCNCC3
Standard InChI
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
Stored Murcko scaffold
C1=CNc2cc(ccc2[CH]1)N3CCNCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.372
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
98.4%
Applicability domain
In domain
Scaffold similarity
61.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
62.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
In domain
Scaffold similarity
75.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
57.1%
Applicability domain
Outside domain
Scaffold similarity
42.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
51.3%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
68.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
72.2%
Applicability domain
In domain
Scaffold similarity
70.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
81.3%
Applicability domain
Outside domain
Scaffold similarity
45.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Norfloxacin

  • Ames Categorization

    Dataset #6 · 70458-96-7

  • Blood Brain Barrier

    Dataset #7 · norfloxacin

  • Liver Toxcicity

    Dataset #17 · 103163909