Molecule card · MolClass #25573
24813750
24813750: 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
- 24813750Antifungal Pump Inhibitors · compound_name24813750Mitochondrial Fusion · compound_name
- MolClass ID
- 25573
- InChIKey
- CWMIMOPIOOXSEA-UHFFFAOYSA-N
- Canonical SMILES
- CN3C1=CC=CC=CC1=[N+](C)C23(C=CC(C=C2([N+](=O)[O-]))=[N+]([O-])[O-])
- Standard InChI
- InChI=1S/C15H14N4O4/c1-16-12-6-4-3-5-7-13(12)17(2)15(16)9-8-11(18(20)21)10-14(15)19(22)23/h3-10H,1-2H3
- Stored Murcko scaffold
- C1=CC=C2NC3(C=C[CH]C=C3)[NH+]=C2C=C1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.368
- 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 · 24813750
Mitochondrial Fusion
Dataset #19 · 24813750