Molecule card · MolClass #12646

1914225

1914225: 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: 12646
InChIKey: YXADDWKSFJIQJN-VRNBXGKJSA-N
Canonical SMILES: O=C2C(CCCC2(=Cc1cccc(c1)[N+](=O)[O-]))=Cc3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H16N2O5/c23-20-16(10-14-4-1-8-18(12-14)21(24)25)6-3-7-17(20)11-15-5-2-9-19(13-15)22(26)27/h1-2,4-5,8-13H,3,6-7H2/b16-10-,17-11+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCC2

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.

1395#19884
1399#19888
1400#19889
1412#19901
1421#19910
2797#21225
4252#22604
5006#23323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.013; 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 · 1914225