Molecule card · MolClass #12297

3652106

3652106: 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: 12297
InChIKey: ICORMKZLHVROAR-SYBRLPANSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCCOC1CC(C=C(O1)C(=O)N2CCN(CC2)Cc3ccc4OCOc4(c3))c5ccc(cc5)C(F)(F)F
Standard InChI: InChI=1S/C36H45F3N4O9/c37-36(38,39)28-10-8-26(9-11-28)27-21-31(34(45)43-16-14-42(15-17-43)23-25-7-12-29-30(20-25)51-24-50-29)52-33(22-27)48-18-4-5-19-49-35(46)40-13-3-1-2-6-32(44)41-47/h7-12,20-21,27,33,47H,1-6,13-19,22-24H2,(H,40,46)(H,41,44)/t27-,33+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccc4OCOc4c3)CC2)=CC(c5ccccc5)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.

3652139#12299

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: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 734.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.278; 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 · 3652106