Molecule card · MolClass #33213
24781722
24781722: 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
- 24781722Antifungal Pump Inhibitors · compound_name24781722Mitochondrial Fusion · compound_name
- MolClass ID
- 33213
- InChIKey
- DKTKLXDQQATFRP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2(CCCN(CCCn1cccn1)C2)(Cc3ccccc3)
- Standard InChI
- InChI=1S/C21H29N3O2/c1-2-26-20(25)21(17-19-9-4-3-5-10-19)11-6-13-23(18-21)14-8-16-24-15-7-12-22-24/h3-5,7,9-10,12,15H,2,6,8,11,13-14,16-18H2,1H3
- Stored Murcko scaffold
- n1cccn1CCCN2CCCC(Cc3ccccc3)C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.114
- 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 · 24781722
Mitochondrial Fusion
Dataset #19 · 24781722