Molecule card · MolClass #3072
115655-93-1
115655-93-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3072
- InChIKey
- NTVZQKWOVUUDMC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCCC(C)(O)C1CCC=CC1(=O)
- Standard InChI
- InChI=1S/C14H22O2/c1-11(2)7-6-10-14(3,16)12-8-4-5-9-13(12)15/h5,7,9,12,16H,4,6,8,10H2,1-3H3
- Stored Murcko scaffold
- C1=CCCC[CH]1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.989
- 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.
Toxicity Benchmark
Dataset #5 · 115655-93-1