Molecule card · MolClass #35406
4257526
4257526: 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
- 4257526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35406
- InChIKey
- LDJKXVGWFQDDNB-UHFFFAOYSA-N
- Canonical SMILES
- COCCn4c(C)cc(C(=O)CSc3nc(C)nc2c3(c1CCCc1s2))c4(C)
- Standard InChI
- InChI=1S/C21H25N3O2S2/c1-12-10-16(13(2)24(12)8-9-26-4)17(25)11-27-20-19-15-6-5-7-18(15)28-21(19)23-14(3)22-20/h10H,5-9,11H2,1-4H3
- Stored Murcko scaffold
- n1cnc(SC[CH]c2cc[nH]c2)c3c1sc4c3CCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.976
- 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 · 4257526