Molecule card · MolClass #32873
49828124
49828124: 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
- 49828124Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32873
- InChIKey
- MBAPIVHHQOLCSM-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCCC1)NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc23
- Standard InChI
- InChI=1S/C19H22N4O5S/c20-13-19(9-4-1-5-10-19)22-16(24)12-28-17(25)8-11-21-18-14-6-2-3-7-15(14)29(26,27)23-18/h2-3,6-7H,1,4-5,8-12H2,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCC[CH]OC[CH]NC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.624
- 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 · 49828124