Molecule card · MolClass #28290
864067
864067: 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
- 864067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28290
- InChIKey
- BXYPLVYXLHDORU-UHFFFAOYSA-N
- Canonical SMILES
- CC=3CC(=O)N(CC(N)=O)c4nc(c1ccccc1)c(c2ccccc2)n4(N=3)
- Standard InChI
- InChI=1S/C21H19N5O2/c1-14-12-18(28)25(13-17(22)27)21-23-19(15-8-4-2-5-9-15)20(26(21)24-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H2,22,27)
- Stored Murcko scaffold
- [N]1[CH]CC=Nn2c1nc(-c3ccccc3)c2-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.476
- 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 · 864067