Molecule card · MolClass #30937
24785734
24785734: 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
- 24785734Antifungal Pump Inhibitors · compound_name24785734Mitochondrial Fusion · compound_name
- MolClass ID
- 30937
- InChIKey
- PFWQBNNVWDWKDC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c(NCCCO)n2(Cc1ccccc1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H18N4O3/c1-11-16-14(18(20)21)13(15-8-5-9-19)17(11)10-12-6-3-2-4-7-12/h2-4,6-7,15,19H,5,8-10H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)Cc2ccccc2
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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 24785734
Mitochondrial Fusion
Dataset #19 · 24785734