Molecule card · MolClass #13257

1670790

1670790: 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: 13257
InChIKey: OUHPUHINZBJUBX-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)NC3c4ccccc4(NC2C3(CCN2(c1cccc(c1)Cl)))
Standard InChI: InChI=1S/C21H20ClN3O/c1-2-6-19(26)24-20-16-9-3-4-10-18(16)23-21-17(20)11-12-25(21)15-8-5-7-14(22)13-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,23,24,26)
Stored Murcko scaffold: n1c2ccccc2cc3c1N(c4ccccc4)CC3

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.

1458798#13161
1681828#13392
1541931#13650
49679670#27994
856411#39247
24795742#39301
14724377#39463
24809657#42962

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: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.115; 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 · 1670790