Molecule card · MolClass #31996
17387476
17387476: 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
- 17387476Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31996
- InChIKey
- JSOONLWDVGTLNT-ZCXUNETKSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=C(C)SC(=NC(=O)c2ccco2)N3(C)
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-11-6-8-13(9-7-11)15-12(2)22-17(19(15)3)18-16(20)14-5-4-10-21-14/h4-10H,1-3H3/b18-17-
- Stored Murcko scaffold
- N([CH]c1occc1)=C2SC=C(N2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.115
- 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 · 17387476