Molecule card · MolClass #35015
22401602
22401602: 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
- 22401602Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35015
- InChIKey
- OHCNDMOAEDGSPK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1ccc(c(c1)C(=O)Nc3nc2c4ccccc4(ccc2s3))N5CCCC5
- Standard InChI
- InChI=1S/C24H24N4O3S2/c1-27(2)33(30,31)17-10-11-20(28-13-5-6-14-28)19(15-17)23(29)26-24-25-22-18-8-4-3-7-16(18)9-12-21(22)32-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,25,26,29)
- Stored Murcko scaffold
- n1c(sc2ccc3ccccc3c12)N[CH]c4ccccc4N5CCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.091
- 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 · 22401602