Molecule card · MolClass #34818
22413702
22413702: 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
- 22413702Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34818
- InChIKey
- IWCYENBWEJPXTF-PNZWKLPWSA-N
- Canonical SMILES
- CCC4=NN3C(=N)C(=Cc2c(C)nn(c1ccccc1)c2Cl)C(=O)N=C3S4
- Standard InChI
- InChI=1S/C18H15ClN6OS/c1-3-14-23-25-16(20)13(17(26)21-18(25)27-14)9-12-10(2)22-24(15(12)19)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3/b13-9-,20-16?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2cnn(c2)-c3ccccc3)[CH]N4N=CSC14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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 · 22413702