Molecule card · MolClass #35248
14746047
14746047: 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
- 14746047Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35248
- InChIKey
- LSESMKFQZCLEEO-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c2ccc(CCNC(=O)Nc1ccc(c(c1)Cl)Cl)cc2
- Standard InChI
- InChI=1S/C15H15Cl2N3O3S/c16-13-6-3-11(9-14(13)17)20-15(21)19-8-7-10-1-4-12(5-2-10)24(18,22)23/h1-6,9H,7-8H2,(H2,18,22,23)(H2,19,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCCc2ccccc2
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.
- 24795931#49525
- 24797359#49556
- 24793381#49570
- 24794099#49582
- 24789173#49662
- 24797423#49729
- 22415417#49889
- 22415414#49891
- 17510677#50520
- 17433567#50744
- 17433140#50784
- 17413963#50927
- 17414163#50960
- 14736909#51551
- 14736509#51575
- 14733698#51652
- 24831436#52563
- RDR 00093#81132
- COc1ccc(CCNC(=S)Nc2cccc(c2)C(F)(F)F)cc1OC#154369
- COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1#154812
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.487
- 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 · 14746047