Molecule card · MolClass #13412

1727928

1727928: 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: 13412
InChIKey: XTMVNVXQYFEYKN-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1cc(cc(c1)SCCC2CCNCC2)C(C)(C)C
Standard InChI: InChI=1S/C21H29NS/c1-20(2,3)17-13-18(21(4,5)6)15-19(14-17)23-12-9-16-7-10-22-11-8-16/h7-8,10-11,13-15H,9,12H2,1-6H3
Stored Murcko scaffold: n1ccc(cc1)CCSc2ccccc2

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.

1267778#11278
1913314#11326

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.278; 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 · 1727928