Molecule card · MolClass #12635

1914839

1914839: 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: 12635
InChIKey: VGUVIPNHJIETKD-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2cccc1ccccc12)NC(NC(Nc3c(cc(cc3Cl)Cl)Cl)=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C21H15Cl6N3OS/c22-13-9-15(23)18(16(24)10-13)29-20(32)30-19(21(25,26)27)28-17(31)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,9-10,19H,8H2,(H,28,31)(H2,29,30,32)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCN[CH]Cc2cccc3ccccc32

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.

1914843#12636
1914868#12639

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: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.148 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.047; 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 · 1914839