Molecule card · MolClass #13237

1283463

1283463: 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: 13237
InChIKey: PTCXQBGYHBYHGF-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc3OCCOc3(cc1C(=O)c2ccccc2Cl))c4ccccc4
Standard InChI: InChI=1S/C22H16ClNO4/c23-17-9-5-4-8-15(17)21(25)16-12-19-20(28-11-10-27-19)13-18(16)24-22(26)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,24,26)
Stored Murcko scaffold: O1c2cc([CH]c3ccccc3)c(cc2OCC1)N[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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.218; 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 · 1283463