Molecule card · MolClass #35237
14745606
14745606: 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
- 14745606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35237
- InChIKey
- LKPRWKRQXNNBDW-YJNWBYFYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)C(C#N)=C4N(C(=O)C(=Cc2cn(nc2(c1cccnc1))c3ccccc3)S4)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C31H24FN5O2S/c1-31(2,3)28(38)25(17-33)30-37(24-13-11-22(32)12-14-24)29(39)26(40-30)16-21-19-36(23-9-5-4-6-10-23)35-27(21)20-8-7-15-34-18-20/h4-16,18-19H,1-3H3/b26-16-,30-25-
- Stored Murcko scaffold
- n1cccc(c1)-c2nn(cc2C=C3S[CH]N([CH]3)c4ccccc4)-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 549.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.846
- 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 · 14745606