Molecule card · MolClass #33077
4262570
4262570: 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
- 4262570Antifungal Pump Inhibitors · compound_name4262570Mitochondrial Fusion · compound_name
- MolClass ID
- 33077
- InChIKey
- UQFXNLGTCOBRMQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nn1C(=O)Cc2ccccc2)c3cccnc3
- Standard InChI
- InChI=1S/C15H13N5O/c16-15-18-14(12-7-4-8-17-10-12)19-20(15)13(21)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,18,19)
- Stored Murcko scaffold
- n1cccc(c1)-c2ncn(n2)[CH]Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.147
- 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 · 4262570
Mitochondrial Fusion
Dataset #19 · 4262570