Molecule card · MolClass #30278
26660754
26660754: 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
- 26660754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30278
- InChIKey
- LJECYISEUVKVSC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(CSc1ccsc1)n(C)c2cc(c(O)c(CN(C)C)c23)Br
- Standard InChI
- InChI=1S/C20H23BrN2O3S2/c1-5-26-20(25)18-16(11-28-12-6-7-27-10-12)23(4)15-8-14(21)19(24)13(17(15)18)9-22(2)3/h6-8,10,24H,5,9,11H2,1-4H3
- Stored Murcko scaffold
- s1ccc(SCc2cc3ccccc3[nH]2)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.488
- 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 · 26660754