Molecule card · MolClass #13269

1918917

1918917: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13269
InChIKey: HKYKAZUBQBKDEX-LBPRGKRZSA-N
Canonical SMILES: OC(=O)CCC(C(=O)O)N1C(=O)c3cccc2cccc(C1(=O))c23
Standard InChI: InChI=1S/C17H13NO6/c19-13(20)8-7-12(17(23)24)18-15(21)10-5-1-3-9-4-2-6-11(14(9)10)16(18)22/h1-6,12H,7-8H2,(H,19,20)(H,23,24)/t12-/m0/s1
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
1914895#12652
1915160#12678
1915275#12725
1915302#12733
1915358#12743
1916316#12875
1917580#13034
1917753#13070
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.383; 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 · 1918917