Molecule card · MolClass #12889

1916548

1916548: 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: 12889
InChIKey: VZTATDIFAHAGEB-UHFFFAOYSA-N
Canonical SMILES: CC(NCC(=O)NC2CC(Nc1ccccc12)N(C)C)c3ccccc3
Standard InChI: InChI=1S/C21H24N4O/c1-15(16-9-5-4-6-10-16)22-14-21(26)24-19-13-20(25(2)3)23-18-12-8-7-11-17(18)19/h4-13,15,22H,14H2,1-3H3,(H,23,24,26)
Stored Murcko scaffold: n1ccc(N[CH]CNCc2ccccc2)c3ccccc13

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.434; 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 · 1916548