Molecule card · MolClass #32686
24786105
24786105: 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
- 24786105Antifungal Pump Inhibitors · compound_name24786105Mitochondrial Fusion · compound_name
- MolClass ID
- 32686
- InChIKey
- DMRAQLJKUMQEOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN2CCN(CC2(CCO))C3CSCCSC3
- Standard InChI
- InChI=1S/C19H30N2OS2/c1-16-2-4-17(5-3-16)12-20-7-8-21(13-18(20)6-9-22)19-14-23-10-11-24-15-19/h2-5,18-19,22H,6-15H2,1H3
- Stored Murcko scaffold
- S1CCSCC(N2CCN(Cc3ccccc3)CC2)C1
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.
- 24798400#38087
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.308
- 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 · 24786105
Mitochondrial Fusion
Dataset #19 · 24786105