Molecule card · MolClass #28937
47199128
47199128: 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
- 47199128Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28937
- InChIKey
- HKABCQMQTDLXGX-GIJQJNRQSA-N
- Canonical SMILES
- Cc2c(C#N)c(O)nc(O)c2(C=Nc1ccc(cc1)S(=O)(=O)CCO)
- Standard InChI
- InChI=1S/C16H15N3O5S/c1-10-13(8-17)15(21)19-16(22)14(10)9-18-11-2-4-12(5-3-11)25(23,24)7-6-20/h2-5,9,20H,6-7H2,1H3,(H2,19,21,22)/b18-9+
- Stored Murcko scaffold
- n1cccc(c1)C=Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.174
- 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 · 47199128