Molecule card · MolClass #4070

NOCAS_M25

NOCAS_M25: 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: 4070
InChIKey: LTGGAYWYOQVIEE-UHFFFAOYSA-N
Canonical SMILES: OC5C=Cc3c(ccc4c2cccc1cccc(c12)c34)C5(O)
Standard InChI: InChI=1S/C20H14O2/c21-17-10-9-14-15(20(17)22)8-7-13-12-5-1-3-11-4-2-6-16(18(11)12)19(13)14/h1-10,17,20-22H
Stored Murcko scaffold: c1cc2cccc-3c2c(c1)-c4ccc5c(C=CCC5)c43

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.551; 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_M25
Ames Categorization
Dataset #6 · 100333-37-7