Molecule card · MolClass #12124

3622496

3622496: 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: 12124
InChIKey: POJXYLMJPDYBEQ-YFQKJVHASA-N
Canonical SMILES: ONC(=O)COc1cccc(c1)C(=O)NN=Cc2ccc(cc2)CN4C(=O)CCC=CCCC(=O)OCC4(c3ccccc3)
Standard InChI: InChI=1S/C33H34N4O7/c38-30(36-42)23-43-28-12-8-11-27(19-28)33(41)35-34-20-24-15-17-25(18-16-24)21-37-29(26-9-4-3-5-10-26)22-44-32(40)14-7-2-1-6-13-31(37)39/h1-5,8-12,15-20,29,42H,6-7,13-14,21-23H2,(H,35,41)(H,36,38)/b2-1+,34-20+/t29-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OCC2c3ccccc3)N[CH]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.

3622546#12132
3622550#12133
3622572#12135

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.763; 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 · 3622496