Molecule card · MolClass #13098

1917968

1917968: 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: 13098
InChIKey: SDPFFPOZNWFUGT-XNTDXEJSSA-N
Canonical SMILES: CCN(CC)CCCC(C)Nc3nc(C=Cc1ccc(cc1)Br)nc2cc(ccc23)Cl
Standard InChI: InChI=1S/C25H30BrClN4/c1-4-31(5-2)16-6-7-18(3)28-25-22-14-13-21(27)17-23(22)29-24(30-25)15-10-19-8-11-20(26)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,29,30)/b15-10+
Stored Murcko scaffold: n1cc2ccccc2nc1C=Cc3ccccc3

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.

1942938#15241
1930971#15728
24838013#34082
49641974#34431
22410415#45518

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.89 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.943; 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 · 1917968