Molecule card · MolClass #7508

105579-74-6

105579-74-6: 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: 7508
InChIKey: NJAODPZQYBQXHS-LLRJDVQVSA-N
Canonical SMILES: OC=1C=CC2C7OC7(C(=O)c3c5=C(O)C=CC4C6OC6(C(=O)c(c=1c23)c45))
Standard InChI: InChI=1S/C20H12O6/c21-7-3-1-5-9-11(7)14-10-6(18-20(26-18)16(14)24)2-4-8(22)12(10)13(9)15(23)19-17(5)25-19/h1-6,17-22H/t5-,6-,17+,18+,19-,20-/m0/s1
Stored Murcko scaffold: O1C2[CH]c3c4=CC=CC5c4c([CH]C6OC65)c7=CC=CC(c73)C12

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.542; 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.

Ames Categorization
Dataset #6 · 105579-74-6