Molecule card · MolClass #34993
17512778
17512778: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17512778Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34993
- InChIKey
- CIJJDPQQSZTEHC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN(Cc2(cc1(OC)))C(Nc3ccc(C)cc3(C))=S
- Standard InChI
- InChI=1S/C20H24N2O2S/c1-13-5-6-17(14(2)9-13)21-20(25)22-8-7-15-10-18(23-3)19(24-4)11-16(15)12-22/h5-6,9-11H,7-8,12H2,1-4H3,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2Cc3ccccc3CC2
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.
- 26663055#34745
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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 · 17512778