Molecule card · MolClass #25821
17410009
17410009: 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
- 17410009Antifungal Pump Inhibitors · compound_name17410009Mitochondrial Fusion · compound_name
- MolClass ID
- 25821
- InChIKey
- XNVVFUCGFZVYPO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2cc(nn2(c(C)c1(C)))c3c(ccs3)n4cccc4
- Standard InChI
- InChI=1S/C17H16N4S/c1-11-12(2)18-16-10-14(19-21(16)13(11)3)17-15(6-9-22-17)20-7-4-5-8-20/h4-10H,1-3H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3sccc3-n4cccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.307
- 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 · 17410009
Mitochondrial Fusion
Dataset #19 · 17410009