Molecule card · MolClass #34150
85269431
85269431: 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
- 85269431Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34150
- InChIKey
- RRDVGXIYLNMDHX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccccc1S(=O)(=O)N2CCN(CC2)C(=O)Cc3nnc(O)c4ccccc34
- Standard InChI
- InChI=1S/C21H19N5O4S/c22-14-15-5-1-4-8-19(15)31(29,30)26-11-9-25(10-12-26)20(27)13-18-16-6-2-3-7-17(16)21(28)24-23-18/h1-8H,9-13H2,(H,24,28)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]N3CCN(Sc4ccccc4)CC3
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
- 9
- 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
- 135.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.389
- 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 · 85269431