Molecule card · MolClass #2021

Repaglinide

Repaglinide: 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

Imported compound names: RepaglinideFlucanozole Synergizer · compound_name
MolClass ID: 2021
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Canonical SMILES: CCOc1cc(ccc1(C(=O)O))CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3
Standard InChI: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]NCc2ccccc2N3CCCCC3

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.

CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O#155157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.056; 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.

Flucanozole Synergizer
Dataset #3 · Repaglinide