Molecule card · MolClass #25500
24831042
24831042: 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
- 24831042Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25500
- InChIKey
- ZDPVYCSGTRPERZ-UHFFFAOYSA-O
- Canonical SMILES
- CC1(C)(CC(=CC(C1)=[N+]2CCCC2)NNCCC#N)
- Standard InChI
- InChI=1S/C15H24N4/c1-15(2)11-13(18-17-7-5-6-16)10-14(12-15)19-8-3-4-9-19/h10,17H,3-5,7-9,11-12H2,1-2H3/p+1
- Stored Murcko scaffold
- C1=CCCCC1=[N+]2CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.148
- 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 · 24831042