Molecule card · MolClass #3620

105453-67-6

105453-67-6: 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: 3620
InChIKey: RDJMBJBJQWPDEA-UHFFFAOYSA-N
Canonical SMILES: OC3C(O)c5cc2c(ccc1ccccc12)cc5(c4ccccc34)
Standard InChI: InChI=1S/C22H16O2/c23-21-17-8-4-3-7-16(17)19-11-14-10-9-13-5-1-2-6-15(13)18(14)12-20(19)22(21)24/h1-12,21-24H
Stored Murcko scaffold: c1ccc2c(c1)ccc3cc4-c5ccccc5CCc4cc32

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: 5.297; 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 · 105453-67-6