Molecule card · MolClass #12125

3622498

3622498: 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: 12125
InChIKey: YDDREJPZYKDRIN-XLEOVJRASA-N
Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccc(cc2)CN4C(=O)CCC=CCCC(=O)OCC4(c3ccccc3)
Standard InChI: InChI=1S/C38H44N4O6/c43-34-17-13-12-16-32(34)40-35(44)18-8-1-2-9-19-36(45)41-39-26-29-22-24-30(25-23-29)27-42-33(31-14-6-5-7-15-31)28-48-38(47)21-11-4-3-10-20-37(42)46/h3-7,12-17,22-26,33,43H,1-2,8-11,18-21,27-28H2,(H,40,44)(H,41,45)/b4-3+,39-26+/t33-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OCC2c3ccccc3)N[CH]CCCCCC[CH]Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.489; 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 · 3622498