Molecule card · MolClass #27908
4261065
4261065: 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
- 4261065Antifungal Pump Inhibitors · compound_name4261065Mitochondrial Fusion · compound_name
- MolClass ID
- 27908
- InChIKey
- DGDHJLWUOXGJCM-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCC23(CCCCC3(=Nc1ccccc12))
- Standard InChI
- InChI=1S/C15H16N2/c16-11-5-10-15-9-4-3-8-14(15)17-13-7-2-1-6-12(13)15/h1-2,6-7H,3-5,8-10H2
- Stored Murcko scaffold
- N=1c2ccccc2C3C1CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.342
- 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 · 4261065
Mitochondrial Fusion
Dataset #19 · 4261065