Molecule card · MolClass #12169

3622773

3622773: 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: 12169
InChIKey: NNHPNUATQWGHLV-SPCBCIRQSA-N
Canonical SMILES: ONC(=O)CCCCCCOc4ccc(C(=O)NN=Cc1ccc(cc1)CN3C(=O)CCC=CCCC(=O)OC2CCCCC23)c5ccccc45
Standard InChI: InChI=1S/C40H48N4O7/c45-37(43-49)17-5-3-4-12-26-50-35-25-24-33(31-13-8-9-14-32(31)35)40(48)42-41-27-29-20-22-30(23-21-29)28-44-34-15-10-11-16-36(34)51-39(47)19-7-2-1-6-18-38(44)46/h1-2,8-9,13-14,20-25,27,34,36,49H,3-7,10-12,15-19,26,28H2,(H,42,48)(H,43,45)/b2-1+,41-27+/t34-,36-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)N[CH]c4cccc5ccccc54

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: 8; 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: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.717; 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 · 3622773