Molecule card · MolClass #13733

1922352

1922352: 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: 13733
InChIKey: KLGWFBUHDHGZAW-PFNFCMEGSA-N
Canonical SMILES: CC(=O)C4C(=O)c1c(cccc1[N+](=O)[O-])C4(=Nc2ccc(cc2)N=Cc3cc(cc(c3(O))Br)Br)
Standard InChI: InChI=1S/C24H15Br2N3O5/c1-12(30)20-22(17-3-2-4-19(29(33)34)21(17)24(20)32)28-16-7-5-15(6-8-16)27-11-13-9-14(25)10-18(26)23(13)31/h2-11,20,31H,1H3/b27-11+,28-22+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(N=C3c4ccccc4[CH]C3)cc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.201 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.335; 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 · 1922352