Molecule card · MolClass #30960
24823040
24823040: 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
- 24823040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30960
- InChIKey
- XRBIUBSOGGGYQT-XDHOZWIPSA-N
- Canonical SMILES
- N#CCCN(N=Cc1cccnc1)C3=NS(=O)(=O)c2ccccc23
- Standard InChI
- InChI=1S/C16H13N5O2S/c17-8-4-10-21(19-12-13-5-3-9-18-11-13)16-14-6-1-2-7-15(14)24(22,23)20-16/h1-3,5-7,9,11-12H,4,10H2/b19-12+
- Stored Murcko scaffold
- n1cccc(c1)C=NNc2nsc3ccccc23
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.565
- 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 · 24823040