Molecule card · MolClass #34078
24827884
24827884: 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
- 24827884Antifungal Pump Inhibitors · compound_name24827884Mitochondrial Fusion · compound_name
- MolClass ID
- 34078
- InChIKey
- SUFFUUVVEJVHSR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2=NC(N3C=CSC3(=N2))=S
- Standard InChI
- InChI=1S/C13H11N3O2S2/c1-17-9-4-3-8(7-10(9)18-2)11-14-12(19)16-5-6-20-13(16)15-11/h3-7H,1-2H3
- Stored Murcko scaffold
- N=1[CH]N2C=CSC2=NC1c3ccccc3
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.
- 24840472#41171
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.076
- 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 · 24827884
Mitochondrial Fusion
Dataset #19 · 24827884