Molecule card · MolClass #7484

NOCAS_M212

NOCAS_M212: 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: 7484
InChIKey: WSBNMAGTIVSKFH-UHFFFAOYSA-N
Canonical SMILES: c3cc4C=Cc5c6ccc2c(C=CC1OC12)c6(cc(c3)c45)
Standard InChI: InChI=1S/C20H12O/c1-2-11-4-5-15-13-6-7-16-14(8-9-18-20(16)21-18)17(13)10-12(3-1)19(11)15/h1-10,18,20H
Stored Murcko scaffold: O1C2C=Cc3c4cc5cccc6C=Cc(c4ccc3C12)c65

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.16; 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_M212
Ames Categorization
Dataset #6 · 130933-92-5