Molecule card · MolClass #30773
4264142
4264142: 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
- 4264142Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30773
- InChIKey
- KLRNBGWBFNKQRE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC12(CNCC(C)(CNC1)C2(=O))
- Standard InChI
- InChI=1S/C12H22N2O/c1-3-4-5-12-8-13-6-11(2,10(12)15)7-14-9-12/h13-14H,3-9H2,1-2H3
- Stored Murcko scaffold
- [CH]1C2CNCC1CNC2
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.
- 3118255#17484
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.502
- 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 · 4264142