Molecule card · MolClass #34246
49737190
49737190: 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
- 49737190Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34246
- InChIKey
- NXNJHFDEWLJCEC-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc(nc2c3(nnn2(Cc1ccccc1(F))))C4CCN(CC4)S(=O)(=O)c5ccc6OCCOc6(c5)
- Standard InChI
- InChI=1S/C24H23FN6O5S/c25-18-4-2-1-3-16(18)14-31-23-21(28-29-31)24(32)27-22(26-23)15-7-9-30(10-8-15)37(33,34)17-5-6-19-20(13-17)36-12-11-35-19/h1-6,13,15H,7-12,14H2,(H,26,27,32)
- Stored Murcko scaffold
- n1nn(c2nc(ncc12)C3CCN(Sc4ccc5OCCOc5c4)CC3)Cc6ccccc6
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.
- 49726103#34286
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 49737190