Molecule card · MolClass #30382
24791728
24791728: 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
- 24791728Antifungal Pump Inhibitors · compound_name24791728Mitochondrial Fusion · compound_name
- MolClass ID
- 30382
- InChIKey
- VGUPBXNYOKCNJZ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncnc2NC(CC(=Nc12)c3cccc(c3)[N+](=O)[O-])c4ccccc4
- Standard InChI
- InChI=1S/C19H15N5O3/c25-19-17-18(20-11-21-19)23-15(12-5-2-1-3-6-12)10-16(22-17)13-7-4-8-14(9-13)24(26)27/h1-9,11,15H,10H2,(H2,20,21,23,25)
- Stored Murcko scaffold
- n1cnc2NC(c3ccccc3)CC(=Nc2c1)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.285
- 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 · 24791728
Mitochondrial Fusion
Dataset #19 · 24791728