Molecule card · MolClass #34744
26663213
26663213: 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
- 26663213Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34744
- InChIKey
- LSNBRXNBIYYOLX-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC=CN3C(=O)C=4C=C(C(=N)N(Cc1ccco1)C=4(N=C23))S(=O)(=O)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C23H17FN4O4S/c1-14-4-2-10-27-21(14)26-22-18(23(27)29)12-19(20(25)28(22)13-16-5-3-11-32-16)33(30,31)17-8-6-15(24)7-9-17/h2-12,25H,13H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=3C=C(Sc4ccccc4)[CH]N(C13)Cc5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.236
- 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 · 26663213