Molecule card · MolClass #28569
49821496
49821496: 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
- 49821496Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28569
- InChIKey
- MJRBGADEELXFRE-SWZCORNBSA-N
- Canonical SMILES
- CSCCC(NC(=O)C1CSC2c3ccccc3(C(=O)N12))C(=O)N4CCCC4(CO)
- Standard InChI
- InChI=1S/C21H27N3O4S2/c1-29-10-8-16(20(28)23-9-4-5-13(23)11-25)22-18(26)17-12-30-21-15-7-3-2-6-14(15)19(27)24(17)21/h2-3,6-7,13,16-17,21,25H,4-5,8-12H2,1H3,(H,22,26)/t13-,16-,17-,21?/m0/s1
- Stored Murcko scaffold
- S1CC([CH]NC[CH]N2CCCC2)N3[CH]c4ccccc4C13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.683
- 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 · 49821496