Structure of molecule 12915

Molecule card · MolClass #12915

1916777

1916777: 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
12915
InChIKey
JTMDMGQYQGJKGV-NTCAYCPXSA-N
Canonical SMILES
CC3C1CC(C(C1(=NO))S(=O)(=O)N2CCOCC2)C3(C)(C)
Standard InChI
InChI=1S/C14H24N2O4S/c1-9-10-8-11(14(9,2)3)13(12(10)15-17)21(18,19)16-4-6-20-7-5-16/h9-11,13,17H,4-8H2,1-3H3/b15-12+
Stored Murcko scaffold
O1CCN(SC2[CH]C3CCC2C3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
87.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.96
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 · 1916777