Structure of molecule 12313

Molecule card · MolClass #12313

3652256

3652256: 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
12313
InChIKey
GEBWMYCLTPTAQJ-SHHYTYQISA-N
Canonical SMILES
CCOC3OC(=CC(c1ccc2OCOc2(c1))C3(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N4CCN(CC4)Cc5ccccc5
Standard InChI
InChI=1S/C36H48N4O9/c1-2-45-35-28(12-9-21-46-36(43)37-16-8-4-7-13-33(41)38-44)29(27-14-15-30-31(22-27)48-25-47-30)23-32(49-35)34(42)40-19-17-39(18-20-40)24-26-10-5-3-6-11-26/h3,5-6,10-11,14-15,22-23,28-29,35,44H,2,4,7-9,12-13,16-21,24-25H2,1H3,(H,37,43)(H,38,41)/t28-,29-,35-/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
680.789 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.397
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 · 3652256