Molecule card · MolClass #13003

1125849

1125849: 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: 13003
InChIKey: BGWRFFJWGRAKLP-UHFFFAOYSA-N
Canonical SMILES: O=C1CCCC4=C1C(Nc3ccc2NCCCc2c34)c5ccc(cc5)Br
Standard InChI: InChI=1S/C22H17BrN2O/c23-14-8-6-13(7-9-14)22-21-16(3-1-5-19(21)26)20-15-4-2-12-24-17(15)10-11-18(20)25-22/h2,4,6-12,22,25H,1,3,5H2
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32

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.

1356818#12968
1526252#12983
1184058#13019
1788896#16378
24786861#39403
852942#40129
14722454#41998
24791769#47683
COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2#153449

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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 · 1125849