Molecule card · MolClass #34109
22411003
22411003: 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
- 22411003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34109
- InChIKey
- RSVSXZLYHOHWHX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c4ccc5nnn(OCC(=O)NC23(CC1CC(CC(C1)C2)C3))c5(c4)
- Standard InChI
- InChI=1S/C20H27N5O4S/c1-24(2)30(27,28)16-3-4-17-18(8-16)25(23-22-17)29-12-19(26)21-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,21,26)
- Stored Murcko scaffold
- n1nn(OC[CH]NC23CC4CC(CC(C4)C2)C3)c5ccccc15
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 22411003