Molecule card · MolClass #27075
24784338
24784338: 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
- 24784338Antifungal Pump Inhibitors · compound_name24784338Mitochondrial Fusion · compound_name
- MolClass ID
- 27075
- InChIKey
- PTZCUFPEVFJOKR-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CN2C=Nc3nc1CCCn1c3(C2(=O))
- Standard InChI
- InChI=1S/C10H11N5O2/c11-6(16)4-14-5-12-9-8(10(14)17)15-3-1-2-7(15)13-9/h5H,1-4H2,(H2,11,16)
- Stored Murcko scaffold
- n1cnc2nc3n(c2c1)CCC3
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.
- 14719017#35848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.211
- 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 · 24784338
Mitochondrial Fusion
Dataset #19 · 24784338