Molecule card · MolClass #12868

1115643

1115643: 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: 12868
InChIKey: JUSVZKZBYDXBNC-UHFFFAOYSA-N
Canonical SMILES: C1CN(CCO1)C(Cc2ccc(cc2)CC(N3CCOCC3)=S)=S
Standard InChI: InChI=1S/C18H24N2O2S2/c23-17(19-5-9-21-10-6-19)13-15-1-2-16(4-3-15)14-18(24)20-7-11-22-12-8-20/h1-4H,5-14H2
Stored Murcko scaffold: O1CCN([CH]Cc2ccc(cc2)C[CH]N3CCOCC3)CC1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.418; 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 · 1115643