Molecule card · MolClass #25795
24823207
24823207: 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
- 24823207Antifungal Pump Inhibitors · compound_name24823207Mitochondrial Fusion · compound_name
- MolClass ID
- 25795
- InChIKey
- VVDWOHOQVWMADL-UHFFFAOYSA-M
- Canonical SMILES
- O=C1C(=C[N-]c2nc(nn12)c3ccncc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H6N6O3/c17-9-7(16(18)19)5-12-10-13-8(14-15(9)10)6-1-3-11-4-2-6/h1-5H,(H,12,13,14,17)/p-1
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3[N-]C=C[CH]n3n2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.687
- 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 · 24823207
Mitochondrial Fusion
Dataset #19 · 24823207