Molecule card · MolClass #32599
24832641
24832641: 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
- 24832641Antifungal Pump Inhibitors · compound_name24832641Mitochondrial Fusion · compound_name
- MolClass ID
- 32599
- InChIKey
- HMIQCJAVDMBMET-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1c(C#N)c(N)c(C(=O)OCC)s1
- Standard InChI
- InChI=1S/C10H13N3O2S/c1-3-13-9-6(5-11)7(12)8(16-9)10(14)15-4-2/h13H,3-4,12H2,1-2H3
- Stored Murcko scaffold
- s1cccc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.082
- 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 · 24832641
Mitochondrial Fusion
Dataset #19 · 24832641