Molecule card · MolClass #26793
26665299
26665299: 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
- 26665299Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26793
- InChIKey
- KKVYBXVQERIFHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CC3C1CCC(C)(O1)C3(C2)
- Standard InChI
- InChI=1S/C11H19NO/c1-3-12-6-8-9(7-12)11(2)5-4-10(8)13-11/h8-10H,3-7H2,1-2H3
- Stored Murcko scaffold
- O1C2CCC1C3CNCC23
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.337
- 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 · 26665299