Molecule card · MolClass #28406
49646427
49646427: 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
- 49646427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28406
- InChIKey
- HOROARFPHFSYJN-VQXHTEKXSA-N
- Canonical SMILES
- CCCOC(=O)C1NC(=O)N2C(C(=O)OCCC)C(C)(C)SC12
- Standard InChI
- InChI=1S/C15H24N2O5S/c1-5-7-21-12(18)9-11-17(14(20)16-9)10(15(3,4)23-11)13(19)22-8-6-2/h9-11H,5-8H2,1-4H3,(H,16,20)/t9?,10?,11-/m1/s1
- Stored Murcko scaffold
- S1CCN2[CH]NCC12
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
- 110.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.588
- 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 · 49646427