Molecule card · MolClass #12819

1915826

1915826: 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: 12819
InChIKey: SLRSRBURCBKDDE-MFKUBSTISA-N
Canonical SMILES: CC(CC2(O)(C(=O)Nc1ccccc12))=NNC(=O)COc3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C23H21N3O4/c1-15(13-23(29)19-8-4-5-9-20(19)24-22(23)28)25-26-21(27)14-30-18-11-10-16-6-2-3-7-17(16)12-18/h2-12,29H,13-14H2,1H3,(H,24,28)(H,26,27)/b25-15+
Stored Murcko scaffold: N(=CCC1[CH]Nc2ccccc21)N[CH]COc3ccc4ccccc4c3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.77; 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 · 1915826