Molecule card · MolClass #28990
4249546
4249546: 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
- 4249546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28990
- InChIKey
- CTEPPQNTKSEGLH-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1N3C(=O)CSC3(c2ccccc2(F)))Cl
- Standard InChI
- InChI=1S/C15H11ClFNO2S/c16-9-5-6-13(19)12(7-9)18-14(20)8-21-15(18)10-3-1-2-4-11(10)17/h1-7,15,19H,8H2
- Stored Murcko scaffold
- S1C[CH]N(c2ccccc2)C1c3ccccc3
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.
- 1783912#17741
- BTB 00803#80306
- S 11729#80676
- CC1SC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1#152496
- Fc1ccc(cc1)N1C(SCC1=O)c1ccc(Cl)c(Cl)c1#154157
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 4249546