Molecule card · MolClass #29186
49732002
49732002: 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
- 49732002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29186
- InChIKey
- DHSUYTOATWAVLW-WFVMDLQDSA-M
- Canonical SMILES
- CC1(C)(CC1(C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)[O-]))
- Standard InChI
- InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1
- Stored Murcko scaffold
- C1CC1
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 00644#41
- LOPAC 00816#327
- 97-41-6#4189
- 10453-89-1#6847
- Cyclopropane#9106
- 5310956#9580
- HMDB03023#24305
- 24821298#29855
- Cl.NC1(CC1)C(O)=O#151980
- CC(C)=CC1C(CO)C1(C)C#155695
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.997
- 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 · 49732002