Molecule card · MolClass #5631

60223-52-1

60223-52-1: 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: 5631
InChIKey: SLHBVJYZKRDQHO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)c2cc(ccc2c6c3ccc(cc3c4cc(ccc4c56)OC)OC)OC
Standard InChI: InChI=1S/C30H24O4/c1-31-17-5-9-21-25(13-17)26-14-18(32-2)6-10-22(26)30-24-12-8-20(34-4)16-28(24)27-15-19(33-3)7-11-23(27)29(21)30/h5-16H,1-4H3
Stored Murcko scaffold: c1ccc2c(c1)c3ccccc3c4c5ccccc5c6ccccc6c24

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.012; 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 · 60223-52-1