Molecule card · MolClass #35082
17504621
17504621: 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
- 17504621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35082
- InChIKey
- XTEVMDVJWSDMHG-UVTDQMKNSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=C3C(=O)N(CCC(=O)NC2=NCCS2)C(=S)S3
- Standard InChI
- InChI=1S/C18H19N3O4S3/c1-24-12-4-3-11(9-13(12)25-2)10-14-16(23)21(18(26)28-14)7-5-15(22)20-17-19-6-8-27-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,22)/b14-10-
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]CCN2[CH]SC(=Cc3ccccc3)[CH]2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.075
- 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 · 17504621