Molecule card · MolClass #30978
26661749
26661749: 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
- 26661749Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30978
- InChIKey
- ZBGCUUJXOWNEJS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4cn2CCSc2[n+]4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H17N2S/c1-14-7-9-15(10-8-14)17-13-19-11-12-21-18(19)20(17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3/q+1
- Stored Murcko scaffold
- S1c2n(cc(-c3ccccc3)[n+]2-c4ccccc4)CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.134
- 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 · 26661749