Molecule card · MolClass #33667
24787300
24787300: 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
- 24787300Antifungal Pump Inhibitors · compound_name24787300Mitochondrial Fusion · compound_name
- MolClass ID
- 33667
- InChIKey
- KNVQNQAFOUPPOF-MDZDMXLPSA-N
- Canonical SMILES
- CN(C=CC1=C(C(=O)N(C)C(=O)N1(C))[N+](=O)[O-])c2ccccc2
- Standard InChI
- InChI=1S/C15H16N4O4/c1-16(11-7-5-4-6-8-11)10-9-12-13(19(22)23)14(20)18(3)15(21)17(12)2/h4-10H,1-3H3/b10-9+
- Stored Murcko scaffold
- n1cnc(cc1)C=CNc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.998
- 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 · 24787300
Mitochondrial Fusion
Dataset #19 · 24787300