Molecule card · MolClass #30283
22402303
22402303: 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
- 22402303Antifungal Pump Inhibitors · compound_name22402303Mitochondrial Fusion · compound_name
- MolClass ID
- 30283
- InChIKey
- NIYWMWBAIRZCEJ-OWBHPGMISA-N
- Canonical SMILES
- O=C3C(=CNc1cccnc1Cl)C(=O)N(C2CCCCC2)C(=O)N3(CCCCl)
- Standard InChI
- InChI=1S/C19H22Cl2N4O3/c20-9-5-11-24-17(26)14(12-23-15-8-4-10-22-16(15)21)18(27)25(19(24)28)13-6-2-1-3-7-13/h4,8,10,12-13,23H,1-3,5-7,9,11H2/b14-12-
- Stored Murcko scaffold
- n1cccc(c1)NC=C2[CH][N][CH]N([CH]2)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 22402303
Mitochondrial Fusion
Dataset #19 · 22402303