Molecule card · MolClass #26807
856142
856142: 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
- 856142Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26807
- InChIKey
- FZDDAQVLCVGNHV-ZHACJKMWSA-N
- Canonical SMILES
- C#CCN1CC(C)C(CC1(C))=NO
- Standard InChI
- InChI=1S/C10H16N2O/c1-4-5-12-7-8(2)10(11-13)6-9(12)3/h1,8-9,13H,5-7H2,2-3H3/b11-10+
- Stored Murcko scaffold
- [CH]1CCNCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.752
- 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 · 856142