Molecule card · MolClass #34205
51089170
51089170: 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
- 51089170Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34205
- InChIKey
- MXBKXLGPXWWWLB-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c1c(nc(nc1SCC(=O)NCC2CCCO2)c3ccccc3Cl)N(C)C4(=O)
- Standard InChI
- InChI=1S/C21H22ClN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)13-7-3-4-8-14(13)22)32-11-15(28)23-10-12-6-5-9-31-12/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,23,28)
- Stored Murcko scaffold
- n1cnc2nc(nc(SC[CH]NCC3OCCC3)c2c1)-c4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.95 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.942
- 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 · 51089170