Molecule card · MolClass #26097
3716449
3716449: 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
- 3716449Antifungal Pump Inhibitors · compound_name3716449Mitochondrial Fusion · compound_name
- MolClass ID
- 26097
- InChIKey
- CTUFRSSKDBMZDG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2N(C)CC[n+]12)c3ccccc3
- Standard InChI
- InChI=1S/C14H16N3/c1-11-10-13(12-6-4-3-5-7-12)15-14-16(2)8-9-17(11)14/h3-7,10H,8-9H2,1-2H3/q+1
- Stored Murcko scaffold
- n1c(cc[n+]2c1NCC2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 3716449
Mitochondrial Fusion
Dataset #19 · 3716449