Molecule card · MolClass #12129

3622508

3622508: 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: 12129
InChIKey: XKQHPCQSFAEKOH-CIMIUESNSA-N
Canonical SMILES: COCC2C(OC(=O)CCC=CCCC(=O)N2(Cc1cccc(C=NNC(=O)CCCCCCC(=O)NO)c1))c3ccccc3
Standard InChI: InChI=1S/C34H44N4O7/c1-44-25-29-34(28-16-7-6-8-17-28)45-33(42)21-12-5-4-11-20-32(41)38(29)24-27-15-13-14-26(22-27)23-35-36-30(39)18-9-2-3-10-19-31(40)37-43/h4-8,13-17,22-23,29,34,43H,2-3,9-12,18-21,24-25H2,1H3,(H,36,39)(H,37,40)/b5-4+,35-23+/t29-,34-/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
3622504#12127
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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 620.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3622508