Molecule card · MolClass #5514

62641-70-7

62641-70-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5514
InChIKey: UJJYHXUOXFTWOO-UHFFFAOYSA-N
Canonical SMILES: Cc3c4ccccc4(cc2c3(ccc1C(O)C(O)C=Cc12))
Standard InChI: InChI=1S/C19H16O2/c1-11-13-5-3-2-4-12(13)10-17-14(11)6-7-16-15(17)8-9-18(20)19(16)21/h2-10,18-21H,1H3
Stored Murcko scaffold: c1ccc2cc3c(ccc4c3C=CCC4)cc2c1

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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 62641-70-7