Molecule card · MolClass #32927
17508707
17508707: 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
- 17508707Antifungal Pump Inhibitors · compound_name17508707Mitochondrial Fusion · compound_name
- MolClass ID
- 32927
- InChIKey
- AUXILRFLUXGQNZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4CC2(CC(C)(C)N=C(N2)SC)Oc3cc(O)cc(C)c34
- Standard InChI
- InChI=1S/C23H28N2O3S/c1-14-10-16(26)11-19-20(14)18(15-6-8-17(27-4)9-7-15)12-23(28-19)13-22(2,3)24-21(25-23)29-5/h6-11,18,26H,12-13H2,1-5H3,(H,24,25)
- Stored Murcko scaffold
- N1=CNC2(Oc3ccccc3C(c4ccccc4)C2)CC1
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.
- 1983135#15431
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.015
- 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 · 17508707
Mitochondrial Fusion
Dataset #19 · 17508707