Molecule card · MolClass #29729
24833916
24833916: 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
- 24833916Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29729
- InChIKey
- MYBQBMHDTBAWTQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCCn1cnnc1SCc2nc(O)c3c(C)c(C(C)=O)sc3(n2)
- Standard InChI
- InChI=1S/C16H19N5O3S2/c1-9-12-14(23)18-11(19-15(12)26-13(9)10(2)22)7-25-16-20-17-8-21(16)5-4-6-24-3/h8H,4-7H2,1-3H3,(H,18,19,23)
- Stored Murcko scaffold
- n1nc(SCc2ncc3ccsc3n2)[nH]c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.383
- 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 · 24833916