Molecule card · MolClass #7489

74340-04-8

74340-04-8: 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: 7489
InChIKey: WMKAQRLDDZKBBR-UHFFFAOYSA-N
Canonical SMILES: OC6C=Cc2c(cc3c1ccccc1c4c5ccccc5(cc2c34))C6(O)
Standard InChI: InChI=1S/C24H16O2/c25-21-10-9-16-18-11-13-5-1-2-6-14(13)22-17-8-4-3-7-15(17)19(23(18)22)12-20(16)24(21)26/h1-12,21,24-26H
Stored Murcko scaffold: c1ccc2c(c1)cc3c4C=CCCc4cc5-c6ccccc6-c2c53

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: 336.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.817; 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 · 74340-04-8