Molecule card · MolClass #30163
24822290
24822290: 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
- 24822290Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30163
- InChIKey
- JNLRHJSRCGDGQG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c(C(=O)NNC(=N)c1cccnc1)s2)C(F)(F)F
- Standard InChI
- InChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-3-2-4-17-5-7/h2-5H,1H3,(H2,16,19)(H,20,21)
- Stored Murcko scaffold
- n1csc(c1)[CH]NN[CH]c2cnccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.849
- 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 · 24822290