Molecule card · MolClass #4427

184582-67-0

184582-67-0: 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: 4427
InChIKey: HHNJBDDZFYZPLE-UHFFFAOYSA-N
Canonical SMILES: CN3c1ccc4cc1C(c2cc(ccc23)OCCOCCOCCOCCOCCOCCO4)=S
Standard InChI: InChI=1S/C26H33NO7S/c1-27-24-4-2-20-18-22(24)26(35)23-19-21(3-5-25(23)27)34-17-15-32-13-11-30-9-7-28-6-8-29-10-12-31-14-16-33-20/h2-5,18-19H,6-17H2,1H3
Stored Murcko scaffold: O1c2ccc3Nc4ccc(OCCOCCOCCOCCOCCOCC1)cc4[CH]c3c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.37; 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 · 184582-67-0