Molecule card · MolClass #27230
26663972
26663972: 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
- 26663972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27230
- InChIKey
- REDODOAASOUDEO-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1cc[n+](c1)c3nc4ccccc4(nc3([N-]S(=O)(=O)c2cccs2))
- Standard InChI
- InChI=1S/C18H15N5O2S2/c1-2-9-22-10-11-23(13-22)18-17(19-14-6-3-4-7-15(14)20-18)21-27(24,25)16-8-5-12-26-16/h2-8,10-13H,1,9H2
- Stored Murcko scaffold
- n1c([N-]Sc2sccc2)c(nc3ccccc13)-[n+]4cc[nH]c4
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
- 5
- 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
- 105.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.556
- 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 · 26663972