Molecule card · MolClass #25895
49668081
49668081: 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
- 49668081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25895
- InChIKey
- VCACWCKBOLNVKX-NSHDSACASA-N
- Canonical SMILES
- CC(C)CC(CN=[N+]=[N-])N1CCN(C)CCC1(=O)
- Standard InChI
- InChI=1S/C12H23N5O/c1-10(2)8-11(9-14-15-13)17-7-6-16(3)5-4-12(17)18/h10-11H,4-9H2,1-3H3/t11-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CCNCC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 49668081