Molecule card · MolClass #12887

1916515

1916515: 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: 12887
InChIKey: MQLHEEQRXLGFNA-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)CC(=O)NC4c5ccccc5(NC3C4(CCN3(Cc2ccccc2)))
Standard InChI: InChI=1S/C25H29N5O/c1-28-13-15-29(16-14-28)18-23(31)27-24-20-9-5-6-10-22(20)26-25-21(24)11-12-30(25)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H,26,27,31)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]CN3CCNCC3)c4c1N(Cc5ccccc5)CC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 1916515