Molecule card · MolClass #25752
7973748
7973748: 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
- 7973748Antifungal Pump Inhibitors · compound_name7973748Mitochondrial Fusion · compound_name
- MolClass ID
- 25752
- InChIKey
- CICNAWVEVBEDLO-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]3c4ccc1nonc1c4(nn3(c2ccccc2Cl))
- Standard InChI
- InChI=1S/C12H6ClN5O2/c13-7-3-1-2-4-9(7)17-14-12-10(18(17)19)6-5-8-11(12)16-20-15-8/h1-6H
- Stored Murcko scaffold
- n1onc2c1ccc3[nH+]n(nc23)-c4ccccc4
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
- 83.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.662 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.57
- 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 · 7973748
Mitochondrial Fusion
Dataset #19 · 7973748