Structure of molecule 1070

Molecule card · MolClass #1070

LOPAC 01340

LOPAC 01340: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
SR-95531Compound induced Neuronal Stem Cell Differentiation · compound_name
GabazineFlucanozole Synergizer · compound_name
6419304P.falciparum Sensitivity · compound_name
46500465Antifungal Pump Inhibitors · compound_name
MolClass ID
1070
InChIKey
ACVGNKYJVGNLIL-UHFFFAOYSA-O
Canonical SMILES
COc1ccc(cc1)C=2C=C[C+](N)N(CCCC(O)=O)N=2
Standard InChI
InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1
Stored Murcko scaffold
n1[nH][cH+]ccc1-c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
90.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.322 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.325
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1110

  • Flucanozole Synergizer

    Dataset #3 · Gabazine

  • P.falciparum Sensitivity

    Dataset #8 · 6419304

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500465