Molecule card · MolClass #31000
49722879
49722879: 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
- 49722879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31000
- InChIKey
- RREQQVXYJJFMJG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCN(CC2(C))C(=O)c4nn(C)c5c3ccccc3S(=O)(=O)Cc45
- Standard InChI
- InChI=1S/C24H26N4O3S/c1-16-7-6-8-18(13-16)28-12-11-27(14-17(28)2)24(29)22-20-15-32(30,31)21-10-5-4-9-19(21)23(20)26(3)25-22/h4-10,13,17H,11-12,14-15H2,1-3H3
- Stored Murcko scaffold
- n1[nH]c2-c3ccccc3SCc2c1[CH]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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.864
- 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 · 49722879