Molecule card · MolClass #11967

3002553

3002553: 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: 11967
InChIKey: OBYGAPWKTPDTAS-OCAPTIKFSA-N
Canonical SMILES: CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
Standard InChI: InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+
Stored Murcko scaffold: [CH]1N[CH]CN(C1)CCN2C[CH]N[CH]C2

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.

21416-67-1#5818
Dexrazoxane#9180

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.156; 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 · 3002553