Molecule card · MolClass #34578
24833605
24833605: 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
- 24833605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34578
- InChIKey
- MZSUJXLJAWVELU-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1N2S(=O)(=O)c3cccc(c3)C(=O)N4CCN(CC4)c5ncccn5
- Standard InChI
- InChI=1S/C24H25N5O3S/c1-18-16-19-6-2-3-9-22(19)29(18)33(31,32)21-8-4-7-20(17-21)23(30)27-12-14-28(15-13-27)24-25-10-5-11-26-24/h2-11,17-18H,12-16H2,1H3
- Stored Murcko scaffold
- n1cccnc1N2CCN([CH]c3cccc(SN4c5ccccc5CC4)c3)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 24833605