Molecule card · MolClass #29498
17508650
17508650: 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
- 17508650Antifungal Pump Inhibitors · compound_name17508650Mitochondrial Fusion · compound_name
- MolClass ID
- 29498
- InChIKey
- KPCVNKXFMQGCKX-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(=O)N3N=C(c1ccc(cc1)[N+](=O)[O-])SC3(=N2)
- Standard InChI
- InChI=1S/C11H6N4O4S/c16-8-5-9(17)14-11(12-8)20-10(13-14)6-1-3-7(4-2-6)15(18)19/h1-4H,5H2
- Stored Murcko scaffold
- N=1[CH]C[CH]N2N=C(SC12)c3ccccc3
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
- 130.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.434
- 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 · 17508650
Mitochondrial Fusion
Dataset #19 · 17508650