Molecule card · MolClass #34154
49818638
49818638: 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
- 49818638Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34154
- InChIKey
- ZRJMHPJCYCLFBI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)s1)S(=O)(=O)N2CCCC(C2)N(C)CCc3ccccn3
- Standard InChI
- InChI=1S/C19H27N3O2S2/c1-15-13-19(16(2)25-15)26(23,24)22-11-6-8-18(14-22)21(3)12-9-17-7-4-5-10-20-17/h4-5,7,10,13,18H,6,8-9,11-12,14H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1CCNC2CN(Sc3cscc3)CCC2
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
- 90.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.305
- 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 · 49818638