Molecule card · MolClass #4167

NOCAS_M401

NOCAS_M401: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4167
InChIKey: FSLFRCJTFQJXBD-UHFFFAOYSA-N
Canonical SMILES: Oc1cccc2OC(=O)C(=Cc12)C3CCc4ccccc4(C3)
Standard InChI: InChI=1S/C19H16O3/c20-17-6-3-7-18-16(17)11-15(19(21)22-18)14-9-8-12-4-1-2-5-13(12)10-14/h1-7,11,14,20H,8-10H2
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc12)C3Cc4ccccc4CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.954; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M401
Ames Categorization
Dataset #6 · 5836-29-3