Molecule card · MolClass #13277

1256595

1256595: 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: 13277
InChIKey: HHNYNRHMLCZPJW-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1N2C(=O)c4cccc3cccc(C2(=O))c34)N5CCOCC5
Standard InChI: InChI=1S/C23H18N2O4/c26-21(24-11-13-29-14-12-24)16-7-1-2-10-19(16)25-22(27)17-8-3-5-15-6-4-9-18(20(15)17)23(25)28/h1-10H,11-14H2
Stored Murcko scaffold: O1CCN([CH]c2ccccc2N3[CH]c4cccc5cccc([CH]3)c54)CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.113; 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 · 1256595