Molecule card · MolClass #12288

3652081

3652081: 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: 12288
InChIKey: XXQMVRLBYLXCAO-XLNFBEDTSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))c6ccc(cc6)C(F)(F)F
Standard InChI: InChI=1S/C40H45F3N4O9/c41-40(42,43)32-12-10-30(11-13-32)31-21-35(38(49)47-18-16-46(17-19-47)23-29-9-14-33-34(20-29)55-26-54-33)56-37(22-31)52-24-27-5-7-28(8-6-27)25-53-39(50)44-15-3-1-2-4-36(48)45-51/h5-14,20-21,31,37,51H,1-4,15-19,22-26H2,(H,44,50)(H,45,48)/t31-,37+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)c6ccccc6)CC3

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.

2020898#11868
3638166#12247
3640571#12249
3640687#12250
3652075#12285

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 782.803 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.146; 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 · 3652081