Molecule card · MolClass #12293

3652092

3652092: 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: 12293
InChIKey: NBPCOMXRCVOOSR-IKJNGIHHSA-N
Canonical SMILES: CC(=O)n7cc(C2CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)OC(=C2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4))c6ccccc67
Standard InChI: InChI=1S/C43H49N5O10/c1-29(49)48-25-35(34-7-4-5-8-36(34)48)33-22-39(42(51)47-19-17-46(18-20-47)24-32-14-15-37-38(21-32)57-28-56-37)58-41(23-33)54-26-30-10-12-31(13-11-30)27-55-43(52)44-16-6-2-3-9-40(50)45-53/h4-5,7-8,10-15,21-22,25,33,41,53H,2-3,6,9,16-20,23-24,26-28H2,1H3,(H,44,52)(H,45,50)/t33-,41+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CC(C4)c6c[nH]c7ccccc76)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 170.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 795.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.412; 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 · 3652092