Molecule card · MolClass #33192
17512692
17512692: 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
- 17512692Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33192
- InChIKey
- WTCPGENTHGBTOT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCCc1ccc(C#N)c(n1)SCc3c(C(=O)OCC)c2cc(OC(C)=O)c(cc2n3(C))Br
- Standard InChI
- InChI=1S/C25H24BrN3O4S/c1-5-7-8-17-10-9-16(13-27)24(28-17)34-14-21-23(25(31)32-6-2)18-11-22(33-15(3)30)19(26)12-20(18)29(21)4/h5,9-12H,1,6-8,14H2,2-4H3
- Stored Murcko scaffold
- n1ccccc1SCc2cc3ccccc3[nH]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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 542.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.436
- 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 · 17512692