Molecule card · MolClass #33197
17513002
17513002: 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
- 17513002Antifungal Pump Inhibitors · compound_name17513002Mitochondrial Fusion · compound_name
- MolClass ID
- 33197
- InChIKey
- CPVQHCRYMVLZRE-SLMZUGIISA-N
- Canonical SMILES
- COC(=O)C(=NNc1ccccc1Cl)Sc4nnc(C(O)c2ccccc2)n4(c3ccccc3)
- Standard InChI
- InChI=1S/C24H20ClN5O3S/c1-33-23(32)22(28-26-19-15-9-8-14-18(19)25)34-24-29-27-21(20(31)16-10-4-2-5-11-16)30(24)17-12-6-3-7-13-17/h2-15,20,26,31H,1H3/b28-22-
- Stored Murcko scaffold
- n1nc(n(c1SC=NNc2ccccc2)-c3ccccc3)Cc4ccccc4
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.
- 17512919#47410
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.967 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.219
- 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 · 17513002
Mitochondrial Fusion
Dataset #19 · 17513002