Molecule card · MolClass #2882

NOCAS_M94

NOCAS_M94: 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: 2882
InChIKey: PRSDFGLPCXATMU-UHFFFAOYSA-N
Canonical SMILES: CC1C(O)CCC2=CC(=O)C3(OC3(C12(C)))(C4OC4(CO))
Standard InChI: InChI=1S/C15H20O5/c1-7-9(17)4-3-8-5-11(18)15(12-10(6-16)19-12)13(20-15)14(7,8)2/h5,7,9-10,12-13,16-17H,3-4,6H2,1-2H3
Stored Murcko scaffold: O1CC1C23OC3C4C(=C[CH]2)CCCC4

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.

85431-61-4#6823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.646; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · NOCAS_M94
Ames Categorization
Dataset #6 · 85431-61-4