Molecule card · MolClass #26330
857210
857210: 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
- 857210Antifungal Pump Inhibitors · compound_name857210Mitochondrial Fusion · compound_name
- MolClass ID
- 26330
- InChIKey
- PSWUECBRCBEJAZ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NOC4(C)(Nc1ncnn1C(c2ccccc2)C34)
- Standard InChI
- InChI=1S/C14H15N5O/c1-9-11-12(10-6-4-3-5-7-10)19-13(15-8-16-19)17-14(11,2)20-18-9/h3-8,11-12H,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- N=1OC2Nc3ncnn3C(c4ccccc4)C2C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.439
- 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 · 857210
Mitochondrial Fusion
Dataset #19 · 857210