Molecule card · MolClass #29738
24820606
24820606: 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
- 24820606Antifungal Pump Inhibitors · compound_name24820606Mitochondrial Fusion · compound_name
- MolClass ID
- 29738
- InChIKey
- KNTMUWQCLYTQAY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)SC(=N)N2(C)
- Standard InChI
- InChI=1S/C9H10N2OS/c1-11-7-4-3-6(12-2)5-8(7)13-9(11)10/h3-5,10H,1-2H3
- Stored Murcko scaffold
- S1[CH]Nc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.489
- 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 · 24820606
Mitochondrial Fusion
Dataset #19 · 24820606