Molecule card · MolClass #25949
860701
860701: 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
- 860701Antifungal Pump Inhibitors · compound_name860701Mitochondrial Fusion · compound_name
- MolClass ID
- 25949
- InChIKey
- ZHQDQGJKTLQJFJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc5c(CO1)c4c2nnc(n2N(c3ccccc3)C(=O)c4s5)SC)
- Standard InChI
- InChI=1S/C19H18N4O2S2/c1-19(2)9-13-12(10-25-19)14-15(27-13)17(24)22(11-7-5-4-6-8-11)23-16(14)20-21-18(23)26-3/h4-8H,9-10H2,1-3H3
- Stored Murcko scaffold
- n1nc2-c3c(sc4c3COCC4)[CH]N(c5ccccc5)n2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.045
- 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 · 860701
Mitochondrial Fusion
Dataset #19 · 860701