Molecule card · MolClass #13016

1917492

1917492: 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: 13016
InChIKey: NFLXZSYZWUTEOX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCn3c(NC(=O)c1ccc(cc1)Br)nc2ccccc23
Standard InChI: InChI=1S/C20H23BrN4O/c1-3-24(4-2)13-14-25-18-8-6-5-7-17(18)22-20(25)23-19(26)15-9-11-16(21)12-10-15/h5-12H,3-4,13-14H2,1-2H3,(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.

1373932#12854
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: 415.327 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 · 1917492