Molecule card · MolClass #3314

98601-02-6

98601-02-6: 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: 3314
InChIKey: AUVLLXZHPSTCGR-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1c(O)cccc1c3cc4C(O)C(O)C=Cc4(cc23)
Standard InChI: InChI=1S/C19H16O3/c1-10-7-16-12(3-2-4-17(16)20)15-9-14-11(8-13(10)15)5-6-18(21)19(14)22/h2-9,18-22H,1H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3cc4C=CCCc4cc32

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.

87436-71-3#2756
98601-01-5#4864

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: 292.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.99; 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 · 98601-02-6