Molecule card · MolClass #7407

67910-07-0

67910-07-0: 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: 7407
InChIKey: LTVSLKWNAZKBEX-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)OCc1cocc2c(C=O)ccc12
Standard InChI: InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3
Stored Murcko scaffold: o1ccc-2cccc2c1

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.

18234-46-3#5048

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.856; 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 · 67910-07-0
Ames Categorization
Dataset #6 · 67910-07-0