Molecule card · MolClass #8810

98601-00-4

98601-00-4: 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: 8810
InChIKey: LEBUMELHEOWISN-RTBURBONSA-N
Canonical SMILES: Cc2cc1ccccc1c3cc4C=CC(O)C(O)c4(cc23)
Standard InChI: InChI=1S/C19H16O2/c1-11-8-12-4-2-3-5-14(12)17-9-13-6-7-18(20)19(21)16(13)10-15(11)17/h2-10,18-21H,1H3/t18-,19-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)ccc3cc4c(C=CCC4)cc32

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: 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: 276.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.396; 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.

Ames Categorization
Dataset #6 · 98601-00-4