Molecule card · MolClass #33886
49649470
49649470: 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
- 49649470Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33886
- InChIKey
- QDJGBTCTOMRABH-UHFFFAOYSA-N
- Canonical SMILES
- CCCNc2nc(Nc1ccc(C)c(c1)Cl)c3cnn(C)c3(n2)
- Standard InChI
- InChI=1S/C16H19ClN6/c1-4-7-18-16-21-14(12-9-19-23(3)15(12)22-16)20-11-6-5-10(2)13(17)8-11/h5-6,8-9H,4,7H2,1-3H3,(H2,18,20,21,22)
- Stored Murcko scaffold
- n1cc2c(ncnc2Nc3ccccc3)[nH]1
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.
- 2080191#11600
- ZINC07448581#23520
- 859066#48243
- Cn1ncc2c(Nc3ccc(cc3)C(O)=O)ncnc12#151247
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.331
- 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 · 49649470