Molecule card · MolClass #12440

1913189

1913189: 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: 12440
InChIKey: VVEQTEZYLMMYBK-BEQMOXJMSA-N
Canonical SMILES: CCc2cc(C=NCCN=Cc1cc(CC)sc1S)c(S)s2
Standard InChI: InChI=1S/C16H20N2S4/c1-3-13-7-11(15(19)21-13)9-17-5-6-18-10-12-8-14(4-2)22-16(12)20/h7-10,19-20H,3-6H2,1-2H3/b17-9+,18-10+
Stored Murcko scaffold: N(=Cc1cscc1)CCN=Cc2cscc2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.668; 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 · 1913189