Molecule card · MolClass #30107
22401032
22401032: 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
- 22401032Antifungal Pump Inhibitors · compound_name22401032Mitochondrial Fusion · compound_name
- MolClass ID
- 30107
- InChIKey
- NIRUMBOUYOLGSH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3c(O)c(N=Nc1ccc(nn1)Cl)c2ccccc23
- Standard InChI
- InChI=1S/C15H14ClN5O/c1-9(2)21-11-6-4-3-5-10(11)14(15(21)22)20-19-13-8-7-12(16)17-18-13/h3-9,22H,1-2H3
- Stored Murcko scaffold
- n1nc(N=Nc2c[nH]c3ccccc23)ccc1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.248
- 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 · 22401032
Mitochondrial Fusion
Dataset #19 · 22401032