Molecule card · MolClass #34192
49719425
49719425: 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
- 49719425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34192
- InChIKey
- OUMKRDVXTRNDPL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCN(C)C1CCN(CC1)S(=O)(=O)c3ccc(c2ccc(O)nn2)s3
- Standard InChI
- InChI=1S/C20H30N4O4S2/c1-15(2)28-14-4-11-23(3)16-9-12-24(13-10-16)30(26,27)20-8-6-18(29-20)17-5-7-19(25)22-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- n1nc(ccc1)-c2sc(SN3CCCCC3)cc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.513
- 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 · 49719425