Molecule card · MolClass #12348

3652507

3652507: 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: 12348
InChIKey: DMRLEGKBYDMJNC-HNNXBMFYSA-N
Canonical SMILES: CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCn2cc(nn2)C(=O)NO
Standard InChI: InChI=1S/C17H24N6O5S/c1-11(2)15(21-29(27,28)13-6-4-12(3)5-7-13)17(25)18-8-9-23-10-14(19-22-23)16(24)20-26/h4-7,10-11,15,21,26H,8-9H2,1-3H3,(H,18,25)(H,20,24)/t15-/m0/s1
Stored Murcko scaffold: n1nn(cc1)CCN[CH]CNSc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.555; 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.

BetaCell Transdifferentiation
Dataset #11 · 3652507