Molecule card · MolClass #35059
17507074
17507074: 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
- 17507074Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35059
- InChIKey
- WHBLZTLLGHPYCP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)sc2ncnc(c12)SC(C)C(=O)N5c3ccccc3Sc4ccccc45
- Standard InChI
- InChI=1S/C23H19N3OS3/c1-13-14(2)28-21-20(13)22(25-12-24-21)29-15(3)23(27)26-16-8-4-6-10-18(16)30-19-11-7-5-9-17(19)26/h4-12,15H,1-3H3
- Stored Murcko scaffold
- n1cnc(SC[CH]N2c3ccccc3Sc4ccccc42)c5ccsc15
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.616 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.103
- 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 · 17507074