Molecule card · MolClass #34258
49733164
49733164: 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
- 49733164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34258
- InChIKey
- PYPSSRJJZPAONK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)NC(=O)c2cccs2)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C18H12Cl2N2O2S/c19-11-3-8-14(15(20)10-11)17(23)21-12-4-6-13(7-5-12)22-18(24)16-2-1-9-25-16/h1-10H,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccc(cc2)N[CH]c3ccccc3
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.
- 49731753#34273
- Clc1cccc(c1)C(=O)Nc1ccc(NC(=O)c2sccc2)cc1#153468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.27
- 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 · 49733164