Molecule card · MolClass #35054
17507597
17507597: 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
- 17507597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35054
- InChIKey
- UODXGIVANRWFTM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)NC(=O)CSc5nnc4c(C)cc3ccccc3n45
- Standard InChI
- InChI=1S/C25H27N5O3S2/c1-17-11-13-29(14-12-17)35(32,33)21-9-7-20(8-10-21)26-23(31)16-34-25-28-27-24-18(2)15-19-5-3-4-6-22(19)30(24)25/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,31)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]Nc4ccc(SN5CCCCC5)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.041
- 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 · 17507597