Molecule card · MolClass #12652

1914895

1914895: 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: 12652
InChIKey: PNSJDFJZKUEMAC-UHFFFAOYSA-N
Canonical SMILES: OCCCNC(=O)CCCN1C(=O)c3cccc2cccc(C1(=O))c23
Standard InChI: InChI=1S/C19H20N2O4/c22-12-4-10-20-16(23)9-3-11-21-18(24)14-7-1-5-13-6-2-8-15(17(13)14)19(21)25/h1-2,5-8,22H,3-4,9-12H2,(H,20,23)
Stored Murcko scaffold: n1cc2cccc3cccc(c1)c23

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.

ALRESTATIN#2341
3271-05-4#7749
1913231#11504
535#11858
536#11860
1913480#12457
1913598#12472
1011368#12474
1913604#12475
1915160#12678
1915275#12725
1915302#12733
1915358#12743
1916316#12875
1917580#13034
1917753#13070
1918917#13269
49665230#34400
47194273#34490
ON1C(=O)c2cccc3c(Br)ccc(C1=O)c32#152334

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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 · 1914895