Structure of molecule 767

Molecule card · MolClass #767

LOPAC 01087

LOPAC 01087: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Nalidixic acid sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
Nalidixic acid sodium salt hydrateFlucanozole Synergizer · compound_name
3864541P.falciparum Sensitivity · compound_name
MolClass ID
767
InChIKey
MHWLWQUZZRMNGJ-UHFFFAOYSA-M
Canonical SMILES
CCN2C=C(C(=O)[O-])C(=O)c1ccc(C)nc12
Standard InChI
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1
Stored Murcko scaffold
n1cccc2[CH]C=CNc12

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
73.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
231.228 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.359
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 · 796

  • Flucanozole Synergizer

    Dataset #3 · Nalidixic acid sodium salt hydrate

  • P.falciparum Sensitivity

    Dataset #8 · 3864541