Molecule card · MolClass #13716

1914231

1914231: 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: 13716
InChIKey: SLEUODAQRKIIBI-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)NC(NC(Nc2ccccc2[N+](=O)[O-])=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C17H15Cl3N4O3S/c1-10-5-4-6-11(9-10)14(25)22-15(17(18,19)20)23-16(28)21-12-7-2-3-8-13(12)24(26)27/h2-9,15H,1H3,(H,22,25)(H2,21,23,28)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCN[CH]Nc2ccccc2

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.

1913563#12619
1914891#13715

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.838; 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 · 1914231