Molecule card · MolClass #4883

96383-86-7

96383-86-7: 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: 4883
InChIKey: JFASKOMZALMVIL-UHFFFAOYSA-N
Canonical SMILES: Oc2ccc3ccc1c4C=CC(O)C(O)c4(ccc1c3(c2))
Standard InChI: InChI=1S/C18H14O3/c19-11-3-1-10-2-4-12-13-7-8-17(20)18(21)15(13)6-5-14(12)16(10)9-11/h1-9,17-21H
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4c3C=CCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.553; 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 · 96383-86-7