Molecule card · MolClass #33538
17402599
17402599: 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
- 17402599Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33538
- InChIKey
- AHDPNZRCERFBEC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnsc2(NC(=O)OCc1ccccc1Cl)
- Standard InChI
- InChI=1S/C11H10ClN3O2S/c1-7-10(18-15-14-7)13-11(16)17-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,16)
- Stored Murcko scaffold
- n1ncc(s1)N[CH]OCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.71
- 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 · 17402599