Molecule card · MolClass #28267
14735808
14735808: 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
- 14735808Antifungal Pump Inhibitors · compound_name14735808Mitochondrial Fusion · compound_name
- MolClass ID
- 28267
- InChIKey
- HXWLVUBMMSIICE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(Nc1cc(ncn1)n2cccn2)c(C)c3
- Standard InChI
- InChI=1S/C15H15N5/c1-11-4-5-13(12(2)8-11)19-14-9-15(17-10-16-14)20-7-3-6-18-20/h3-10H,1-2H3,(H,16,17,19)
- Stored Murcko scaffold
- n1cnc(cc1Nc2ccccc2)-n3nccc3
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
- 4
- 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
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.201
- 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 · 14735808
Mitochondrial Fusion
Dataset #19 · 14735808