Molecule card · MolClass #7857

52315-07-8

52315-07-8: 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: 7857
InChIKey: KAATUXNTWXVJKI-GGPKGHCWSA-N
Canonical SMILES: CC3(C)(C(C=C(Cl)Cl)C3(C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2))
Standard InChI: InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1
Stored Murcko scaffold: O([CH]C1CC1)Cc2cccc(Oc3ccccc3)c2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.488; 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.

Ames Categorization
Dataset #6 · 52315-07-8