Molecule card · MolClass #12310

3652234

3652234: 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: 12310
InChIKey: SPZQEVKZZAVHTL-KUFVUHJUSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)c5ccc(cc5)C(F)(F)F
Standard InChI: InChI=1S/C39H45F3N4O7/c40-39(41,42)33-16-14-31(15-17-33)32-23-34(37(48)46-21-19-45(20-22-46)25-28-7-3-1-4-8-28)53-36(24-32)51-26-29-10-12-30(13-11-29)27-52-38(49)43-18-6-2-5-9-35(47)44-50/h1,3-4,7-8,10-17,23,32,36,50H,2,5-6,9,18-22,24-27H2,(H,43,49)(H,44,47)/t32-,36+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4ccccc4)CC1OCc5ccccc5

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.

3652235#12311

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: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 738.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.389; 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 · 3652234