Molecule card · MolClass #1363
Oxalamine citrate salt
Oxalamine citrate salt: 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
- Oxalamine citrate saltFlucanozole Synergizer · compound_name
- MolClass ID
- 1363
- InChIKey
- IDCHQQSVJAAUQQ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCc1nc(no1)c2ccccc2
- Standard InChI
- InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
- Stored Murcko scaffold
- n1ocnc1-c2ccccc2
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.
- 1987743#15254
- 3043026#15586
- 843610#27909
- 852003#47527
- 24794178#49561
- CD 02761#62020
- SPB 00514#63678
- [ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
- CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.916
- 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.
Flucanozole Synergizer
Dataset #3 · Oxalamine citrate salt