Structure of molecule 12312

Molecule card · MolClass #12312

3652243

3652243: 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
12312
InChIKey
LKEJVGCMKCGOAY-YDYNHKSESA-N
Canonical SMILES
ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCN(CC2)Cc3ccccc3)c4ccc5OCOc5(c4)
Standard InChI
InChI=1S/C35H46N4O9/c40-32(37-43)11-5-2-6-14-36-35(42)45-20-8-7-19-44-33-23-28(27-12-13-29-30(21-27)47-25-46-29)22-31(48-33)34(41)39-17-15-38(16-18-39)24-26-9-3-1-4-10-26/h1,3-4,9-10,12-13,21-22,28,33,43H,2,5-8,11,14-20,23-25H2,(H,36,42)(H,37,40)/t28-,33+/m1/s1
Stored Murcko scaffold
O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4ccc5OCOc5c4)CC1

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
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
148.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
666.762 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.1
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 · 3652243