Molecule card · MolClass #30243
4263286
4263286: 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
- 4263286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30243
- InChIKey
- XJDLLAUVYPUPNQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1cc(ccc1n2(C))NC(=O)N4CC3(C)(CC4(CC(C)(C)C3))
- Standard InChI
- InChI=1S/C20H28N4O/c1-13-21-16-8-14(6-7-17(16)23(13)5)22-18(25)24-12-20(4)10-15(24)9-19(2,3)11-20/h6-8,15H,9-12H2,1-5H3,(H,22,25)
- Stored Murcko scaffold
- n1c[nH]c2ccc(cc12)N[CH]N3CC4CCCC3C4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.683
- 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 · 4263286