Molecule card · MolClass #13380

1919800

1919800: 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: 13380
InChIKey: YJSJOBKLMAKGEG-UHFFFAOYSA-N
Canonical SMILES: COc2ccc1c(C)c(oc1c2(OC))C(=O)N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C22H24N2O4/c1-15-17-9-10-18(26-2)21(27-3)20(17)28-19(15)22(25)24-13-11-23(12-14-24)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN(c4ccccc4)CC3

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.

22411896#49943
14728068#51794
3717634#52231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.263; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919800