Molecule card · MolClass #2345

MECLOCYCLINE SULFOSALICYLATE

MECLOCYCLINE SULFOSALICYLATE: 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

Imported compound names: MECLOCYCLINE SULFOSALICYLATECompound accumulation in C. elegans · compound_name
MolClass ID: 2345
InChIKey: GGQJXCQBBONZFX-QFIZHRDBSA-N
Canonical SMILES: C=C1C3C(O)C4C(C(O)=C(C(N)=O)C(=O)C4(O)(C(O)=C3(C(=O)c2c(O)ccc(c12)Cl)))N(C)C
Standard InChI: InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14+,15-,17+,22-/m0/s1
Stored Murcko scaffold: c1ccc2[CH]C3C([CH]c2c1)=CC4[CH]C=CCC4C3

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.

Cl.CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O#151966

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.898; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · -12.6961248115249