Molecule card · MolClass #28456
4247159
4247159: 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
- 4247159Antifungal Pump Inhibitors · compound_name4247159Mitochondrial Fusion · compound_name
- MolClass ID
- 28456
- InChIKey
- WRRXMHZSISQIJD-UHFFFAOYSA-N
- Canonical SMILES
- CC14(CN3CC(C)(CN(C1)C3(c2ccncc2))C4(=O))
- Standard InChI
- InChI=1S/C15H19N3O/c1-14-7-17-9-15(2,13(14)19)10-18(8-14)12(17)11-3-5-16-6-4-11/h3-6,12H,7-10H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)C2N3CC4[CH]C(C3)CN2C4
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
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.239
- 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 · 4247159
Mitochondrial Fusion
Dataset #19 · 4247159