Molecule card · MolClass #32649
856913
856913: 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
- 856913Antifungal Pump Inhibitors · compound_name856913Mitochondrial Fusion · compound_name
- MolClass ID
- 32649
- InChIKey
- BCDJIKXCCLHOFI-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)N(c2cccc1ccccc12)C(n3cncn3)C4(C)(C)
- Standard InChI
- InChI=1S/C18H19N5O/c1-18(2)16(22-12-19-11-20-22)23(17(24)21(18)3)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,1-3H3
- Stored Murcko scaffold
- n1cnn(c1)C2N([CH][N]C2)c3cccc4ccccc43
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.837
- 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 · 856913
Mitochondrial Fusion
Dataset #19 · 856913