Molecule card · MolClass #33544
852650
852650: 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
- 852650Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33544
- InChIKey
- OAJHLGKDERRXRI-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CCC
- Standard InChI
- InChI=1S/C10H20N2O4S2/c1-3-7-17(13,14)10(9-11-5-6-12-9)18(15,16)8-4-2/h11-12H,3-8H2,1-2H3
- Stored Murcko scaffold
- [CH]1NCCN1
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.
- 96-45-7#4082
- 24806075#26673
- 24811376#36183
- N=C1NCCN1CC(=O)O#155870
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.101
- 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 · 852650