Structure of molecule 12684

Molecule card · MolClass #12684

1915177

1915177: 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
12684
InChIKey
IMCIDXDPSMQGLU-UHFFFAOYSA-N
Canonical SMILES
CC5(C)(Cc2c(cnn2(c1ccccc1))c4c5(c3ccccc3n4(CC(O)CBr)))
Standard InChI
InChI=1S/C24H24BrN3O/c1-24(2)12-21-19(14-26-28(21)16-8-4-3-5-9-16)23-22(24)18-10-6-7-11-20(18)27(23)15-17(29)13-25/h3-11,14,17,29H,12-13,15H2,1-2H3
Stored Murcko scaffold
n1cc2-c3[nH]c4ccccc4c3CCc2n1-c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
42.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
450.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.036
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1915177