Molecule card · MolClass #12856

1913435

1913435: 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: 12856
InChIKey: RQHFWAZFKJIHAH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(N=Nc2ccc(NC(NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl)=S)c(C)c2)
Standard InChI: InChI=1S/C22H20Cl3N5O2S/c1-13-6-3-4-7-17(13)30-29-15-9-10-16(14(2)12-15)26-21(33)28-20(22(23,24)25)27-19(31)18-8-5-11-32-18/h3-12,20H,1-2H3,(H,27,31)(H2,26,28,33)
Stored Murcko scaffold: N(=Nc1ccc(cc1)N[CH]NCN[CH]c2occc2)c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.852 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.381; 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 · 1913435