Molecule card · MolClass #4483

55446-27-0

55446-27-0: 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: 4483
InChIKey: DXHISSPCCTYLIS-UHFFFAOYSA-N
Canonical SMILES: COc4cc2OC1OC=CC1c2c5OC(=O)C=3C(O)CC(O)C=3c45
Standard InChI: InChI=1S/C17H14O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-8,17-19H,4H2,1H3
Stored Murcko scaffold: O1[CH]C2=C(c3ccc4OC5OC=CC5c4c13)CCC2

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.

61740-00-9#5648
61740-00-9#7548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.435; 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 · 55446-27-0