Molecule card · MolClass #32398
51087177
51087177: 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
- 51087177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32398
- InChIKey
- SGLIYTWGMILWFY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC1=NC(=O)N2C=C(C=CC2(=N1))Cl)Nc3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C17H13ClN4O4S/c18-10-1-4-14-20-16(21-17(24)22(14)8-10)27-9-15(23)19-11-2-3-12-13(7-11)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,19,23)
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SC[CH]Nc3ccc4OCCOc4c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 117.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.829 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.707
- 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 · 51087177