Molecule card · MolClass #7236

55400-87-8

55400-87-8: 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: 7236
InChIKey: VSMKOWQLOSKSCG-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)c2cc6c(cc2C4OC34)c5ccccc5C7OC67
Standard InChI: InChI=1S/C22H14O2/c1-3-7-13-11(5-1)15-9-18-16(10-17(15)21-19(13)23-21)12-6-2-4-8-14(12)20-22(18)24-20/h1-10,19-22H
Stored Murcko scaffold: O1C2c3ccccc3-c4cc5c(cc4C12)-c6ccccc6C7OC57

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: 2; 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: 25.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.686; 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.

Toxicity Benchmark
Dataset #5 · 55400-87-8