Molecule card · MolClass #31057
4251714
4251714: 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
- 4251714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31057
- InChIKey
- LXNUZWHEMOKYNJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)NCCOC)Sc2nc3nnc(C)c3(c(N)n2(c1cccc(c1)Cl))
- Standard InChI
- InChI=1S/C19H23ClN6O2S/c1-4-14(18(27)22-8-9-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-6-12(20)10-13/h5-7,10,14H,4,8-9,21H2,1-3H3,(H,22,27)
- Stored Murcko scaffold
- n1nc-2ncn(cc2c1)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.945 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.52
- 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 · 4251714