Molecule card · MolClass #26219
861832
861832: 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
- 861832Antifungal Pump Inhibitors · compound_name861832Mitochondrial Fusion · compound_name
- MolClass ID
- 26219
- InChIKey
- PRYVCTIVKSMQHO-UHFFFAOYSA-N
- Canonical SMILES
- CN4c5nnc(n5(C(=O)C2=C4(c3ccccc3(CC12(CCCC1)))))SC
- Standard InChI
- InChI=1S/C19H20N4OS/c1-22-15-13-8-4-3-7-12(13)11-19(9-5-6-10-19)14(15)16(24)23-17(22)20-21-18(23)25-2/h3-4,7-8H,5-6,9-11H2,1-2H3
- Stored Murcko scaffold
- n1nc2NC=3c4ccccc4CC5(C3[CH]n2c1)CCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.151
- 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 · 861832
Mitochondrial Fusion
Dataset #19 · 861832