Molecule card · MolClass #31172
4252246
4252246: 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
- 4252246Antifungal Pump Inhibitors · compound_name4252246Mitochondrial Fusion · compound_name
- MolClass ID
- 31172
- InChIKey
- YYRKWRJDRXDEEE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2N=C3C=CC(=NN3(C(=O)c2(c1)))N4CCN(C)CC4
- Standard InChI
- InChI=1S/C17H19N5O/c1-12-3-4-14-13(11-12)17(23)22-15(18-14)5-6-16(19-22)21-9-7-20(2)8-10-21/h3-6,11H,7-10H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3N=C(C=CC13)N4CCNCC4
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
- 6
- 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
- 51.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.155
- 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 · 4252246
Mitochondrial Fusion
Dataset #19 · 4252246