Molecule card · MolClass #35540
26725881
26725881: 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
- 26725881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35540
- InChIKey
- YIUMXULORVBWLL-SPGDJUBISA-N
- Canonical SMILES
- O=C3C(=CC=Cc1ccco1)SC(N3(NS(=O)(=O)c2ccccc2))=S
- Standard InChI
- InChI=1S/C16H12N2O4S3/c19-15-14(10-4-6-12-7-5-11-22-12)24-16(23)18(15)17-25(20,21)13-8-2-1-3-9-13/h1-11,17H/b6-4+,14-10-
- Stored Murcko scaffold
- o1cccc1C=CC=C2S[CH]N([CH]2)NSc3ccccc3
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
- 5
- 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
- 145.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.44
- 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 · 26725881