Molecule card · MolClass #35457
3713643
3713643: 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
- 3713643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35457
- InChIKey
- NKIVOSNKOKGQNL-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C(=O)NCc1ccccc1)c2nc4ccccc4(nc2N3CCCC3)
- Standard InChI
- InChI=1S/C22H21N5O/c23-14-17(22(28)24-15-16-8-2-1-3-9-16)20-21(27-12-6-7-13-27)26-19-11-5-4-10-18(19)25-20/h1-5,8-11,17H,6-7,12-13,15H2,(H,24,28)
- Stored Murcko scaffold
- n1c2ccccc2nc(c1N3CCCC3)C[CH]NCc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.991
- 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 · 3713643