Structure of molecule 12305

Molecule card · MolClass #12305

3652209

3652209: 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
12305
InChIKey
GHFJITJZCGQZJV-ZRDJEALESA-N
Canonical SMILES
C=CCOC(=O)C1=CC(C(CCCOC(=O)NCCCCCC(=O)NO)C(OCC)O1)C2COc3ccccc3(C2(=O))
Standard InChI
InChI=1S/C30H38N2O10/c1-3-16-39-28(35)25-18-22(23-19-41-24-13-8-7-11-21(24)27(23)34)20(29(42-25)38-4-2)12-10-17-40-30(36)31-15-9-5-6-14-26(33)32-37/h3,7-8,11,13,18-20,22,29,37H,1,4-6,9-10,12,14-17H2,2H3,(H,31,36)(H,32,33)/t20-,22+,29-/m0/s1
Stored Murcko scaffold
O1C=C([CH]c2ccccc12)C3C=COCC3

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
149.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
586.631 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.377
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 · 3652209