Molecule card · MolClass #7009

74339-99-4

74339-99-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7009
InChIKey: NOWONBOVBUYYMA-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc4c(c1)c6cc2ccccc2c5cc3ccccc3c4c56
Standard InChI: InChI=1S/C24H14O/c25-16-9-10-19-20(13-16)22-11-14-5-1-3-7-17(14)21-12-15-6-2-4-8-18(15)23(19)24(21)22/h1-13,25H
Stored Murcko scaffold: c1ccc2c(c1)cc3-c4ccccc4-c5c6ccccc6cc2c35

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.

15299-08-8#4430
5385-75-1#5689

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.272; 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 · 74339-99-4
Ames Categorization
Dataset #6 · 74339-99-4