Molecule card · MolClass #27528
4258557
4258557: 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
- 4258557Antifungal Pump Inhibitors · compound_name4258557Mitochondrial Fusion · compound_name
- MolClass ID
- 27528
- InChIKey
- JPLMRZXVJNFVBT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNn3nnnc3(c2ccccc2)
- Standard InChI
- InChI=1S/C14H13N5/c1-3-7-12(8-4-1)11-15-19-14(16-17-18-19)13-9-5-2-6-10-13/h1-10,15H,11H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)NCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.197
- 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 · 4258557
Mitochondrial Fusion
Dataset #19 · 4258557