Molecule card · MolClass #29126
24779338
24779338: 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
- 24779338Antifungal Pump Inhibitors · compound_name24779338Mitochondrial Fusion · compound_name
- MolClass ID
- 29126
- InChIKey
- XZLZLNNMQHFMLC-UHFFFAOYSA-N
- Canonical SMILES
- Nc3cccc1c3(nnn1C2OC(CO)C(O)C(O)C2(O))
- Standard InChI
- InChI=1S/C12H16N4O5/c13-5-2-1-3-6-8(5)14-15-16(6)12-11(20)10(19)9(18)7(4-17)21-12/h1-3,7,9-12,17-20H,4,13H2
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3OCCCC3
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.
- 846275#36487
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.44
- 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 · 24779338
Mitochondrial Fusion
Dataset #19 · 24779338