Molecule card · MolClass #32211
22404833
22404833: 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
- 22404833Antifungal Pump Inhibitors · compound_name22404833Mitochondrial Fusion · compound_name
- MolClass ID
- 32211
- InChIKey
- CGCHQTCOVTUHBI-VZCXRCSSSA-N
- Canonical SMILES
- CN5C(=O)NC(c1ccccc1)(C(F)(F)F)SC5(=C(C#N)c4nnc(N2CCOCC2)n4(c3ccccc3))
- Standard InChI
- InChI=1S/C25H22F3N7O2S/c1-33-21(38-24(25(26,27)28,30-23(33)36)17-8-4-2-5-9-17)19(16-29)20-31-32-22(34-12-14-37-15-13-34)35(20)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,30,36)/b21-19-
- Stored Murcko scaffold
- n1nc(n(c1C=C2[N][CH]NC(S2)c3ccccc3)-c4ccccc4)N5CCOCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 541.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.658
- 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 · 22404833
Mitochondrial Fusion
Dataset #19 · 22404833