Molecule card · MolClass #12445

1913255

1913255: 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: 12445
InChIKey: ABCZVYUZMQXSFK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C(C2C(=O)CC(C)(C)CC2(=O))C3=C(O)CC(C)(C)CC3(=O)
Standard InChI: InChI=1S/C25H32O6/c1-24(2)10-16(26)22(17(27)11-24)21(15-9-14(30-5)7-8-20(15)31-6)23-18(28)12-25(3,4)13-19(23)29/h7-9,21-22,28H,10-13H2,1-6H3
Stored Murcko scaffold: c1ccc(cc1)C(C2=CCCC[CH]2)C3[CH]CCC[CH]3

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.

1296763#12797
1349561#18037

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913255