Molecule card · MolClass #35417
4251155
4251155: 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
- 4251155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35417
- InChIKey
- ZAOCXMSUNSWYEF-UHFFFAOYSA-N
- Canonical SMILES
- OCCOCCN1CCN(CC1)CC(=O)N4c2ccccc2Sc3ccc(cc34)Cl
- Standard InChI
- InChI=1S/C22H26ClN3O3S/c23-17-5-6-21-19(15-17)26(18-3-1-2-4-20(18)30-21)22(28)16-25-9-7-24(8-10-25)11-13-29-14-12-27/h1-6,15,27H,7-14,16H2
- Stored Murcko scaffold
- S1c2ccccc2N([CH]CN3CCNCC3)c4ccccc14
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
- 6
- 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
- 81.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.98 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.048
- 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 · 4251155