Molecule card · MolClass #6203

61756-39-6

61756-39-6: 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: 6203
InChIKey: GZROQMGKRKUIBV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C=1C=C(C(=O)C=1C(C)(C)C)C(C)(C)C
Standard InChI: InChI=1S/C15H22O2/c1-9(16)10-8-11(14(2,3)4)13(17)12(10)15(5,6)7/h8H,1-7H3
Stored Murcko scaffold: C1=C[CH]C=C1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.075; 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 · 61756-39-6