Molecule card · MolClass #29448
49667299
49667299: 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
- 49667299Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29448
- InChIKey
- FXEKRIDRIFBJOR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)sc(c2ccc(cc2)N(C)C)[n+]3(C)
- Standard InChI
- InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
- Stored Murcko scaffold
- s1c2ccccc2[nH+]c1-c3ccccc3
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
- 1
- 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
- 35.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.274
- 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 · 49667299