Molecule card · MolClass #25799
865564
865564: 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
- 865564Antifungal Pump Inhibitors · compound_name865564Mitochondrial Fusion · compound_name
- MolClass ID
- 25799
- InChIKey
- VUVUFASFNOEOCF-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2C(=N)C=3C1CCCC1SC=3(N=C2SCC=C)
- Standard InChI
- InChI=1S/C15H19N3S2/c1-3-8-18-13(16)12-10-6-5-7-11(10)20-14(12)17-15(18)19-9-4-2/h3-4,10-11,16H,1-2,5-9H2
- Stored Murcko scaffold
- N1=CN[CH]C2=C1SC3CCCC23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.508
- 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 · 865564
Mitochondrial Fusion
Dataset #19 · 865564