Molecule card · MolClass #13062

1917703

1917703: 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: 13062
InChIKey: VTIHBABYZWAUFQ-UHFFFAOYSA-N
Canonical SMILES: O=C1CC(C(=O)N1c2cccc(c2)Br)N3CCN(CC3)c4cccc(c4)Cl
Standard InChI: InChI=1S/C20H19BrClN3O2/c21-14-3-1-6-17(11-14)25-19(26)13-18(20(25)27)24-9-7-23(8-10-24)16-5-2-4-15(22)12-16/h1-6,11-12,18H,7-10,13H2
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC([CH]2)N3CCN(c4ccccc4)CC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.048; 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 · 1917703