Molecule card · MolClass #2662

84305-41-9

84305-41-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2662
InChIKey: JSDXOWVAHXDYCU-UHFFFAOYSA-N
Canonical SMILES: COC3(NC(=O)CSCC(N)C(=O)O)(C(=O)N2C(C(=O)O)=C(CSc1nnnn1(C))CSC23)
Standard InChI: InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]CC3SC2

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 00786#223
Cefmetazole sodium salt#1301
1067#14897
[Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)CSCC#N)(OC)C2=O#153916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 278.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.718; 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.

Toxicity Benchmark
Dataset #5 · 84305-41-9