Structure of molecule 1872

Molecule card · MolClass #1872

Cefotiam hydrochloride

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Cefotiam hydrochlorideFlucanozole Synergizer · compound_name
56463238Antifungal Pump Inhibitors · compound_name
MolClass ID
1872
InChIKey
QYQDKDWGWDOFFU-IUODEOHRSA-N
Canonical SMILES
CN(C)CCn1nnnc1SCC=3CSC4C(NC(=O)Cc2csc(N)n2)C(=O)N4(C=3(C(=O)O))
Standard InChI
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
Stored Murcko scaffold
n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cc4ncsc4)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
251.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
525.632 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.877
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 · Cefotiam hydrochloride

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463238