Molecule card · MolClass #12640

1914836

1914836: 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: 12640
InChIKey: QLSLGBJRDNYCSD-FYJGNVAPSA-N
Canonical SMILES: CCCCCCc2cc(C=NNC(=O)c1ccc(cc1)[N+](=O)[O-])c(O)cc2(O)
Standard InChI: InChI=1S/C20H23N3O5/c1-2-3-4-5-6-15-11-16(19(25)12-18(15)24)13-21-22-20(26)14-7-9-17(10-8-14)23(27)28/h7-13,24-25H,2-6H2,1H3,(H,22,26)/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2

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.

1922439#11862
2082285#11985
3551925#12053
3551946#12054
3551950#12055
3551953#12056
3551980#12058
3552033#12059
3552062#12063
3552065#12064
3552091#12065
3552175#12067
3552211#12070
3552215#12071
3552305#12077
3552309#12078
3552317#12079
3553145#12086
3553366#12087
3622731#12164

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.563; 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 · 1914836