Molecule card · MolClass #34407
49647885
49647885: 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
- 49647885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34407
- InChIKey
- WKPFAGPWDYWJJR-JLPGSUDCSA-N
- Canonical SMILES
- CCCCCCCCCC[N+](C)(C)CCC=C2c1ccccc1Sc3ccc(cc23)Cl
- Standard InChI
- InChI=1S/C28H39ClNS/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3/q+1/b24-16-
- Stored Murcko scaffold
- S1c2ccccc2[CH]c3ccccc13
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.
- LOPAC 00755#812
- Hycanthone#1637
- Chlorprothixene hydrochloride#2052
- CHLORPROTHIXENE HYDROCHLORIDE#2110
- Chlorprothixene hydrochloride#2351
- 112022-07-8#3228
- 23255-93-8#7007
- 479-50-5#7422
- 1942029#18308
- 49647829#34409
- Cc1cc2Sc3ccccc3C(=O)c2cc1O#152726
- Cl.CN(C)CCC=C1c2ccccc2Sc2cc(Cl)ccc21#153903
- Cl.CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21#155368
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.759
- 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 · 49647885