Molecule card · MolClass #1870
Ceforanide
Ceforanide: 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
- CeforanideFlucanozole Synergizer · compound_name
- MolClass ID
- 1870
- InChIKey
- SLAYUXIURFNXPG-CRAIPNDOSA-N
- Canonical SMILES
- NCc4ccccc4(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnnn1(CC(=O)O))CSC23)
- Standard InChI
- InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
- Stored Murcko scaffold
- n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cc4ccccc4)C3SC2
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.
- Cefamandole sodium salt#1286
- NCc1ccccc1CC(=O)NC1C2SCC(CSc3nnnn3CC(O)=O)=C(N2C1=O)C(O)=O#155057
- [Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)C(O)c1ccccc1)C2=O#155218
- Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+]#155865
- [Na+].[O-]S(=O)(=O)Cn1nnnc1SCC1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C=1C(O)=O#156152
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 244.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 519.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.305
- 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 · Ceforanide