Molecule card · MolClass #26659
24817457
24817457: 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
- 24817457Antifungal Pump Inhibitors · compound_name24817457Mitochondrial Fusion · compound_name
- MolClass ID
- 26659
- InChIKey
- IXQYFYGKQCLFCQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC1=C(CC(=C(N1(C))N2CCNCC2)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H18N6O4/c1-12-10-8(16(18)19)7-9(17(20)21)11(14(10)2)15-5-3-13-4-6-15/h12-13H,3-7H2,1-2H3
- Stored Murcko scaffold
- C1=CCC=C(N1)N2CCNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.593
- 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 · 24817457
Mitochondrial Fusion
Dataset #19 · 24817457