Molecule card · MolClass #32735
864594
864594: 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
- 864594Antifungal Pump Inhibitors · compound_name864594Mitochondrial Fusion · compound_name
- MolClass ID
- 32735
- InChIKey
- AQKSVMVNSRMUTO-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2=C(N)SC(N2(CC1CCCO1))=S
- Standard InChI
- InChI=1S/C9H13N3O2S2/c10-7(13)6-8(11)16-9(15)12(6)4-5-2-1-3-14-5/h5H,1-4,11H2,(H2,10,13)
- Stored Murcko scaffold
- O1CCCC1CN2[CH]SC=C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.25
- 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 · 864594
Mitochondrial Fusion
Dataset #19 · 864594