Molecule card · MolClass #1264

ceftriaxone

ceftriaxone: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ceftriaxoneCaco2 Penetration · compound_name
MolClass ID: 1264
InChIKey: PUBITQZDTLFVTL-VKZZUTNHSA-L
Canonical SMILES: CON=C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSC1=NC(=O)C(=O)N(N1(C))[Na])CSC23)c4csc(N)n4
Standard InChI: InChI=1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);/q;+1/p-2/b24-8-;/t9-,15-;/m1./s1
Stored Murcko scaffold: [N]1[CH][CH]N=C(SCC2=CN3[CH]C(N[CH][CH]c4ncsc4)C3SC2)N1

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 281.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.714; 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.

Caco2 Penetration
Dataset #2 · ceftriaxone