Molecule card · MolClass #33762
24806197
24806197: 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
- 24806197Antifungal Pump Inhibitors · compound_name24806197Mitochondrial Fusion · compound_name
- MolClass ID
- 33762
- InChIKey
- DDVUZUDVWMZRBI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCC#CC(O)(c1ccccc1)C2CCCCC2
- Standard InChI
- InChI=1S/C21H31NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,23H,3-4,6,9-10,12,15-16,18H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCCCC2
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.
- LOPAC 01108#850
- Drofenine hydrochloride#1521
- Tridihexethyl chloride#2034
- 129927-33-9#4914
- 129927-37-3#6305
- 103188954#25405
- 14725333#40869
- 14725616#41647
- 22412230#44095
- 855750#45263
- 849669#47421
- Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#154025
- [ClH-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1#155166
- Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1#155220
- Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1#156450
- [BrH-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#156549
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.797
- 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 · 24806197
Mitochondrial Fusion
Dataset #19 · 24806197