Molecule card · MolClass #26362
3711244
3711244: 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
- 3711244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26362
- InChIKey
- NOPJLNHXWAJIRQ-RCCKNPSSSA-N
- Canonical SMILES
- CN4C(=CSC4(=C(C#N)c3nnc2CSc1ccccc1n23))c5ccc(F)cc5
- Standard InChI
- InChI=1S/C21H14FN5S2/c1-26-17(13-6-8-14(22)9-7-13)11-29-21(26)15(10-23)20-25-24-19-12-28-18-5-3-2-4-16(18)27(19)20/h2-9,11H,12H2,1H3/b21-15+
- Stored Murcko scaffold
- n1nc2n(c1C=C3SC=C(N3)c4ccccc4)-c5ccccc5SC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.104
- 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 · 3711244