Molecule card · MolClass #12231

3636245

3636245: 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: 12231
InChIKey: HIQLOJSNEDUWTH-MGBGTMOVSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C2=NC(CO2)(Cc3ccccc3)C(=O)NCCN4CCOCC4
Standard InChI: InChI=1S/C33H45N5O8/c39-29(37-42)10-5-2-6-15-35-32(41)45-21-7-20-44-28-13-11-27(12-14-28)30-36-33(25-46-30,24-26-8-3-1-4-9-26)31(40)34-16-17-38-18-22-43-23-19-38/h1,3-4,8-9,11-14,42H,2,5-7,10,15-25H2,(H,34,40)(H,35,41)(H,37,39)/t33-/m1/s1
Stored Murcko scaffold: N1=C(OCC1([CH]NCCN2CCOCC2)Cc3ccccc3)c4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.138; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3636245