Molecule card · MolClass #12649

1914877

1914877: 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: 12649
InChIKey: AMAWLUNNVWHEON-DPCVLPDWSA-N
Canonical SMILES: Oc2ccc(cc2(N=Cc1cccc(c1)[N+](=O)[O-]))S(=O)(=O)c3ccc(O)c(c3)N=Cc4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C26H18N4O8S/c31-25-9-7-21(13-23(25)27-15-17-3-1-5-19(11-17)29(33)34)39(37,38)22-8-10-26(32)24(14-22)28-16-18-4-2-6-20(12-18)30(35)36/h1-16,31-32H/b27-15+,28-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(Sc3cccc(N=Cc4ccccc4)c3)c2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.79; 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 · 1914877