Molecule card · MolClass #26620
24820611
24820611: 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
- 24820611Antifungal Pump Inhibitors · compound_name24820611Mitochondrial Fusion · compound_name
- MolClass ID
- 26620
- InChIKey
- VGNIFBPFKCTFEE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2nnn(c1ccsc1(C(=O)OC))c2(C(=O)OC)
- Standard InChI
- InChI=1S/C12H11N3O6S/c1-19-10(16)7-8(11(17)20-2)15(14-13-7)6-4-5-22-9(6)12(18)21-3/h4-5H,1-3H3
- Stored Murcko scaffold
- n1nn(cc1)-c2cscc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.747
- 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 · 24820611
Mitochondrial Fusion
Dataset #19 · 24820611