Molecule card · MolClass #12221

3636059

3636059: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12221
InChIKey: UTPXAFQDNQDUOL-WNOXWKSXSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C4=NC(Cc2ccccc2)(C(=O)N3CCOCC3)C(O4)c5ccccc5
Standard InChI: InChI=1S/C37H44N4O8/c42-32(40-45)15-8-3-9-20-38-36(44)48-24-10-23-47-31-18-16-30(17-19-31)34-39-37(27-28-11-4-1-5-12-28,35(43)41-21-25-46-26-22-41)33(49-34)29-13-6-2-7-14-29/h1-2,4-7,11-14,16-19,33,45H,3,8-10,15,20-27H2,(H,38,44)(H,40,42)/t33-,37-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCOCC3)Cc4ccccc4)c5ccccc5

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.

3636249#12232
3187095#13895
3068549#13977
3186305#14011
3186314#14017
3186582#14078
3068575#14092
3067931#14103
3068002#14129
3068477#14131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 672.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.836; 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 · 3636059