Molecule card · MolClass #12544

1914084

1914084: 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: 12544
InChIKey: NEQOBKBUKJPBOL-YUMQZZPRSA-N
Canonical SMILES: CC(C)(C)C1(C)(OC(CN)C(CN)O1)
Standard InChI: InChI=1S/C10H22N2O2/c1-9(2,3)10(4)13-7(5-11)8(6-12)14-10/h7-8H,5-6,11-12H2,1-4H3/t7-,8-/m0/s1
Stored Murcko scaffold: O1COCC1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 202.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.206; 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 · 1914084