Molecule card · MolClass #33100
24819086
24819086: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24819086Antifungal Pump Inhibitors · compound_name24819086Mitochondrial Fusion · compound_name
- MolClass ID
- 33100
- InChIKey
- WVPFAHHTFZYNBK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)n2cnc(c2)C(=O)N3CCN(C)CC3
- Standard InChI
- InChI=1S/C15H19N5O/c1-12-4-3-5-14(17-12)20-10-13(16-11-20)15(21)19-8-6-18(2)7-9-19/h3-5,10-11H,6-9H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-n2cnc(c2)[CH]N3CCNCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.137
- 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 · 24819086
Mitochondrial Fusion
Dataset #19 · 24819086