Molecule card · MolClass #7707

114656-95-0

114656-95-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7707
InChIKey: Not recorded
Canonical SMILES: COC2=CC(=O)c3nc(C)c1c4ccccc4([nH]c1c3(C2(=O)))
Standard InChI: null
Stored Murcko scaffold: n1cc2c3ccccc3[nH]c2c4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.341; 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.

Ames Categorization
Dataset #6 · 114656-95-0