Molecule card · MolClass #35223
16953482
16953482: 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
- 16953482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35223
- InChIKey
- JEXBCUDDEDTSGW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2CCCc1ccccc12)c3cccc(c3)S(=O)(=O)N4CCN(CC4)c5ccccc5
- Standard InChI
- InChI=1S/C27H29N3O3S/c31-27(28-26-15-7-9-21-8-4-5-14-25(21)26)22-10-6-13-24(20-22)34(32,33)30-18-16-29(17-19-30)23-11-2-1-3-12-23/h1-6,8,10-14,20,26H,7,9,15-19H2,(H,28,31)
- Stored Murcko scaffold
- S(c1cccc([CH]NC2c3ccccc3CCC2)c1)N4CCN(c5ccccc5)CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.032
- 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 · 16953482