Molecule card · MolClass #3460

105453-63-2

105453-63-2: 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: 3460
InChIKey: YNRNDZFOPXEGFK-UHFFFAOYSA-N
Canonical SMILES: OC5C=Cc4ccc3cc2c(ccc1ccccc12)cc3c4C5(O)
Standard InChI: InChI=1S/C22H16O2/c23-20-10-9-14-6-8-16-11-18-15(12-19(16)21(14)22(20)24)7-5-13-3-1-2-4-17(13)18/h1-12,20,22-24H
Stored Murcko scaffold: c1ccc2c(c1)ccc3cc4c(ccc5C=CCCc54)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.

No other molecules currently have this stored scaffold.

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: 312.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.225; 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 · 105453-63-2