Molecule card · MolClass #8593

151109-62-5

151109-62-5: 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: 8593
InChIKey: OZBPWRCACKMNBI-RDJZCZTQSA-N
Canonical SMILES: OC4C=Cc1c(ccc2c3CCC(=O)c3(cc(c12)C(F)(F)F))C4(O)
Standard InChI: InChI=1S/C18H13F3O3/c19-18(20,21)13-7-12-8(3-5-14(12)22)9-1-2-11-10(16(9)13)4-6-15(23)17(11)24/h1-2,4,6-7,15,17,23-24H,3,5H2/t15-,17-/m0/s1
Stored Murcko scaffold: c1cc2c3C=CCCc3ccc2c4c1[CH]CC4

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.

151109-62-5#3271
148021-80-1#4067

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.171; 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.

Ames Categorization
Dataset #6 · 151109-62-5