Molecule card · MolClass #12854

1373932

1373932: 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: 12854
InChIKey: DOPOSORRZWGXAG-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCn2c3ccccc3(nc2(NC(=O)c1cccc(F)c1))
Standard InChI: InChI=1S/C20H23FN4O/c1-3-24(4-2)12-13-25-18-11-6-5-10-17(18)22-20(25)23-19(26)15-8-7-9-16(21)14-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,23,26)
Stored Murcko scaffold: n1c2ccccc2[nH]c1N[CH]c3ccccc3

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.

1917492#13016
AZM63#92107
AZM976#92955

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 1373932