Molecule card · MolClass #34855
22409753
22409753: 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
- 22409753Antifungal Pump Inhibitors · compound_name22409753Mitochondrial Fusion · compound_name
- MolClass ID
- 34855
- InChIKey
- MJCXXEWEFRJYID-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C1CCC2CCC(=CC2(=C1))N3CCCCC3
- Standard InChI
- InChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2
- Stored Murcko scaffold
- C=1[CH]CCC2C1C=C(N3CCCCC3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.865
- 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 · 22409753
Mitochondrial Fusion
Dataset #19 · 22409753