Molecule card · MolClass #31781
26729555
26729555: 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
- 26729555Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31781
- InChIKey
- HTTUDTPGCNQEIZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)CSc1nccc(n1)c3c2CC(C)(C)CC(=O)c2c(SC)s3
- Standard InChI
- InChI=1S/C21H26N2O2S3/c1-20(2,3)15(25)11-27-19-22-8-7-13(23-19)17-12-9-21(4,5)10-14(24)16(12)18(26-6)28-17/h7-8H,9-11H2,1-6H3
- Stored Murcko scaffold
- n1cnc(cc1)-c2scc3[CH]CCCc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.642 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.574
- 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 · 26729555