Structure of molecule 12183

Molecule card · MolClass #12183

3622868

3622868: 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
12183
InChIKey
BCOKLSVSXBVLGB-WGHALVLTSA-N
Canonical SMILES
COc1cc(ccc1(OCCCCCCC(=O)NO))C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI
InChI=1S/C39H46N4O8/c1-49-34-25-32(21-22-33(34)50-23-12-5-4-9-18-36(44)42-48)39(47)41-40-26-29-14-13-15-30(24-29)27-43-28-35(31-16-7-6-8-17-31)51-38(46)20-11-3-2-10-19-37(43)45/h2-3,6-8,13-17,21-22,24-26,35,48H,4-5,9-12,18-20,23,27-28H2,1H3,(H,41,47)(H,42,44)/b3-2+,40-26-/t35-/m1/s1
Stored Murcko scaffold
N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)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.

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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
155.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
698.806 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.479
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 · 3622868