Molecule card · MolClass #27637
24781895
24781895: 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
- 24781895Antifungal Pump Inhibitors · compound_name24781895Mitochondrial Fusion · compound_name
- MolClass ID
- 27637
- InChIKey
- OJPXXNBBEROJGM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4=C(N)OC=1CC(C)(C)CC(=O)C=1C4(c2cc(cs2)CSc3nnnn3(C))
- Standard InChI
- InChI=1S/C21H25N5O4S2/c1-5-29-19(28)17-16(15-12(27)7-21(2,3)8-13(15)30-18(17)22)14-6-11(9-31-14)10-32-20-23-24-25-26(20)4/h6,9,16H,5,7-8,10,22H2,1-4H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2csc(c2)C3C=COC4=C3[CH]CCC4
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.
- 24785426#43083
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 175.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 24781895
Mitochondrial Fusion
Dataset #19 · 24781895