Molecule card · MolClass #28410
3711123
3711123: 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
- 3711123Antifungal Pump Inhibitors · compound_name3711123Mitochondrial Fusion · compound_name
- MolClass ID
- 28410
- InChIKey
- SVVOJSDMHHIDDM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c4nc(C)nc3c4(cnn3(c2ccccc2))
- Standard InChI
- InChI=1S/C17H16N6/c1-11-9-12(2)22(21-11)16-15-10-18-23(14-7-5-4-6-8-14)17(15)20-13(3)19-16/h4-10H,1-3H3
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1-n4nccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.555
- 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 · 3711123
Mitochondrial Fusion
Dataset #19 · 3711123