Molecule card · MolClass #25073

123094984

123094984: 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

Imported compound names: 123094984Liver Toxcicity · compound_name
MolClass ID: 25073
InChIKey: FUZKTZZNEXJRHQ-UFZDHURFSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C7c2cc8OCOc8(cc2C(OC3OC(O)C(O)C4OC(OCC34)c5cccs5)C6COC(=O)C67)
Standard InChI: InChI=1S/C32H32O13S/c1-37-20-6-13(7-21(38-2)25(20)33)23-14-8-18-19(42-12-41-18)9-15(14)27(16-10-39-29(35)24(16)23)43-31-17-11-40-32(22-4-3-5-46-22)44-28(17)26(34)30(36)45-31/h3-9,16-17,23-24,26-28,30-34,36H,10-12H2,1-2H3/t16-,17+,23+,24-,26-,27+,28+,30-,31-,32+/m0/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OCCC7OC(OCC67)c8sccc8)C2C1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.522; 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.

Liver Toxcicity
Dataset #17 · 123094984