Molecule card · MolClass #35154
17414631
17414631: 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
- 17414631Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35154
- InChIKey
- MMIOHWUCIPXLNA-SDNWHVSQSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C=Cc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C19H20N2S/c1-3-21(4-2)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)22-19/h5-14H,3-4H2,1-2H3/b14-11+
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.831
- 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 · 17414631