Molecule card · MolClass #30742
24784949
24784949: 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
- 24784949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30742
- InChIKey
- LSMPCBOSXUQUIN-GZTJUZNOSA-N
- Canonical SMILES
- Cc1ccc3c(c1)SC(=Cc2ccc[n+](C)c2)N3(CCO)
- Standard InChI
- InChI=1S/C17H19N2OS/c1-13-5-6-15-16(10-13)21-17(19(15)8-9-20)11-14-4-3-7-18(2)12-14/h3-7,10-12,20H,8-9H2,1-2H3/q+1/b17-11+
- Stored Murcko scaffold
- S1C(=Cc2ccc[nH+]c2)Nc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.801
- 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 · 24784949