Molecule card · MolClass #29518
14730842
14730842: 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
- 14730842Antifungal Pump Inhibitors · compound_name14730842Mitochondrial Fusion · compound_name
- MolClass ID
- 29518
- InChIKey
- UCWBNCMLLJZXJK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC1CCCCC1)c(N)c2c3ccccc3
- Standard InChI
- InChI=1S/C17H23N3/c1-13-16(15-10-6-3-7-11-15)17(18)20(19-13)12-14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12,18H2,1H3
- Stored Murcko scaffold
- n1cc(cn1CC2CCCCC2)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.756
- 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 · 14730842
Mitochondrial Fusion
Dataset #19 · 14730842