Molecule card · MolClass #32903
85269650
85269650: 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
- 85269650Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32903
- InChIKey
- WMJNESQUKIEMBA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2N=C(CCC2(=O))C(=O)N3Cc4ccccc4(CC3(C(N)=O))
- Standard InChI
- InChI=1S/C22H22N4O3/c1-14-5-4-8-17(11-14)26-20(27)10-9-18(24-26)22(29)25-13-16-7-3-2-6-15(16)12-19(25)21(23)28/h2-8,11,19H,9-10,12-13H2,1H3,(H2,23,28)
- Stored Murcko scaffold
- N1=C([CH]N2Cc3ccccc3CC2)CC[CH]N1c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.725
- 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 · 85269650