Molecule card · MolClass #6177

141899-13-0

141899-13-0: 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: 6177
InChIKey: IWBZRQVAXMXTDE-UHFFFAOYSA-N
Canonical SMILES: COc4cc2OC6(C)(OC1OC1C6(C)(c2c5OC(=O)C=3C(=O)CCC=3c45))
Standard InChI: InChI=1S/C19H16O7/c1-18-13-10(25-19(18,2)26-17-15(18)24-17)6-9(22-3)12-7-4-5-8(20)11(7)16(21)23-14(12)13/h6,15,17H,4-5H2,1-3H3
Stored Murcko scaffold: O1[CH]C=2[CH]CCC2c3ccc4OC5OC6OC6C5c4c13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.949; 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 · 141899-13-0