Molecule card · MolClass #28801
7968584
7968584: 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
- 7968584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28801
- InChIKey
- GUCSILSTFFWNIS-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(cc1c2(cc(Cl)s1))C(=O)Nc3ccsc3(C(=O)OC)
- Standard InChI
- InChI=1S/C15H13ClN2O3S2/c1-3-18-9-7-12(16)23-11(9)6-10(18)14(19)17-8-4-5-22-13(8)15(20)21-2/h4-7H,3H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]c2cc3sccc3[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.272
- 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 · 7968584