Molecule card · MolClass #4271

NOCAS_M291

NOCAS_M291: 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: 4271
InChIKey: JJOMKEHSADWVHT-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(C)=CCC(C=C12)C(=C)C
Standard InChI: InChI=1S/C33H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21,23-25,29H,2,5-20,22,26H2,1,3-4H3
Stored Murcko scaffold: C=1C=C2C=CCCC=C2C1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 12.906; 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_M291
Ames Categorization
Dataset #6 · 52898-98-3