Molecule card · MolClass #31813
26664584
26664584: 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
- Imported compound names
- 26664584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31813
- InChIKey
- INCRTJCZZQLOSX-IZZDOVSWSA-N
- Canonical SMILES
- CC(=NO)C1CC(CC(=O)O)C1(C)(C)
- Standard InChI
- InChI=1S/C10H17NO3/c1-6(11-14)8-4-7(5-9(12)13)10(8,2)3/h7-8,14H,4-5H2,1-3H3,(H,12,13)/b11-6+
- Stored Murcko scaffold
- C1CCC1
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.
- 6603770#9548
- NC1(CCC1)C(O)=O#156399
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26664584