Molecule card · MolClass #35423
4249185
4249185: 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
- 4249185Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35423
- InChIKey
- PODBXURVLWQIBF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1cc(ccc1SC2N3CCOCC3)C(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C17H21N3O4S/c21-15-17(20-5-9-24-10-6-20)25-14-2-1-12(11-13(14)18-15)16(22)19-3-7-23-8-4-19/h1-2,11,17H,3-10H2,(H,18,21)
- Stored Murcko scaffold
- O1CCN([CH]c2ccc3SC([CH]Nc3c2)N4CCOCC4)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.24
- 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 · 4249185