Molecule card · MolClass #13266

1445086

1445086: 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: 13266
InChIKey: MFEBSARJJSHFJX-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc3c(OC(=O)c2cccc1ccccc12)c(cc(c3Cl)Cl)Cl)c4ccccc4
Standard InChI: InChI=1S/C25H16Cl3NO3/c26-20-13-21(27)23(19(22(20)28)14-29-24(30)16-8-2-1-3-9-16)32-25(31)18-12-6-10-15-7-4-5-11-17(15)18/h1-13H,14H2,(H,29,30)
Stored Murcko scaffold: O([CH]c1cccc2ccccc12)c3ccccc3CN[CH]c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.759 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.259; 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 · 1445086