Molecule card · MolClass #28660
17513856
17513856: 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
- 17513856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28660
- InChIKey
- AQOUQYDJNYCSGM-CLFJUMGRSA-N
- Canonical SMILES
- CC4=CN3C(=N)C(=Cc1ccc(o1)Sc2ccc(cc2)Cl)C(=O)N=C3S4
- Standard InChI
- InChI=1S/C18H12ClN3O2S2/c1-10-9-22-16(20)14(17(23)21-18(22)25-10)8-12-4-7-15(24-12)26-13-5-2-11(19)3-6-13/h2-9,20H,1H3/b14-8-,20-16?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2oc(Sc3ccccc3)cc2)[CH]N4C=CSC14
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.
- 17513194#50457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.893 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 · 17513856