Molecule card · MolClass #12964

1917210

1917210: 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: 12964
InChIKey: JFKDRXFHZZEYFP-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1[N+](=O)[O-])c2cccc(c2)S(=O)(=O)N3CCCCC3
Standard InChI: InChI=1S/C18H19N3O5S/c22-18(19-16-9-2-3-10-17(16)21(23)24)14-7-6-8-15(13-14)27(25,26)20-11-4-1-5-12-20/h2-3,6-10,13H,1,4-5,11-12H2,(H,19,22)
Stored Murcko scaffold: S(c1cccc([CH]Nc2ccccc2)c1)N3CCCCC3

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.

COc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCC2)cc1#152483

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.695; 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 · 1917210