Molecule card · MolClass #4067

148021-80-1

148021-80-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4067
InChIKey: PNSHSXFGDZZVES-UHFFFAOYSA-N
Canonical SMILES: OC4C=Cc1c(ccc2c3CCC(=O)c3(ccc12))C4(O)
Standard InChI: InChI=1S/C17H14O3/c18-15-7-5-11-9-2-4-14-12(6-8-16(19)17(14)20)10(9)1-3-13(11)15/h1-4,6,8,16-17,19-20H,5,7H2
Stored Murcko scaffold: c1cc2c3C=CCCc3ccc2c4c1[CH]CC4

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.

151109-62-5#3271
151109-62-5#8593

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.246; 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 · 148021-80-1