Molecule card · MolClass #34132
847907
847907: 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
- 847907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34132
- InChIKey
- MYDQDNLRMVTWHJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)cc(CN(Cc2ccco2)S(=O)(=O)c3ccccc3)c5nnnn45
- Standard InChI
- InChI=1S/C22H19N5O3S/c1-16-9-10-21-17(12-16)13-18(22-23-24-25-27(21)22)14-26(15-19-6-5-11-30-19)31(28,29)20-7-3-2-4-8-20/h2-13H,14-15H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN(Sc4ccccc4)Cc5occc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.549
- 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 · 847907