Molecule card · MolClass #6685

2815-45-4

2815-45-4: 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: 6685
InChIKey: MTVKBMPEWYZOIM-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCC2(CC1)(CO2)
Standard InChI: InChI=1S/C11H20O/c1-10(2,3)9-4-6-11(7-5-9)8-12-11/h9H,4-8H2,1-3H3
Stored Murcko scaffold: O1CC12CCCCC2

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.

185-70-6#4305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 168.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.823; 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 · 2815-45-4
Ames Categorization
Dataset #6 · 2815-45-4