Molecule card · MolClass #1646
Cephalosporanic acid, 7-amino
Cephalosporanic acid, 7-amino: 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
- Cephalosporanic acid, 7-aminoFlucanozole Synergizer · compound_name
- MolClass ID
- 1646
- InChIKey
- HSHGZXNAXBPPDL-HZGVNTEJSA-N
- Canonical SMILES
- CC(=O)OCC=1CSC2C(N)C(=O)N2(C=1(C(=O)O))
- Standard InChI
- InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
- Stored Murcko scaffold
- S1CC=CN2[CH]CC12
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.
- LOPAC 00765#1218
- 74006-72-7#4495
- 11957494#9483
- 49734236#26349
- 24824069#27775
- 24787016#36307
- [Zn+2].[O-]C(=O)C(N)CCCC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O#153905
- CC(=O)OCC1CSC2C(N)C(=O)N2C=1C(O)=O#155356
- CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]#155831
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.07
- 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 · Cephalosporanic acid, 7-amino