Molecule card · MolClass #12127

3622504

3622504: 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: 12127
InChIKey: JRCGVAQDWCXZFE-ZONMICCXSA-N
Canonical SMILES: COCC2C(OC(=O)CCC=CCCC(=O)N2(Cc1cccc(C=NNC(=O)CCCCCC(=O)NO)c1))c3ccccc3
Standard InChI: InChI=1S/C33H42N4O7/c1-43-24-28-33(27-15-6-4-7-16-27)44-32(41)20-11-3-2-10-19-31(40)37(28)23-26-14-12-13-25(21-26)22-34-35-29(38)17-8-5-9-18-30(39)36-42/h2-4,6-7,12-16,21-22,28,33,42H,5,8-11,17-20,23-24H2,1H3,(H,35,38)(H,36,39)/b3-2+,34-22+/t28-,33-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]N(Cc2ccccc2)CC1c3ccccc3

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.

3556643#12095
3622456#12113
3622460#12115
3622464#12117
3622482#12123
3622508#12129
3622622#12144
3622680#12157
3622870#12184
3622945#12191
3622941#14635
3622943#14636
3622953#14640
3622962#14642

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.251; 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 · 3622504