Molecule card · MolClass #12239

3636296

3636296: 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: 12239
InChIKey: YHSBXPCKUVHXQT-QIRLOONUSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC24(N=C(OC4(c3ccccc3(CN(C(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCOC(=O)NCCCCCC(=O)NO)
Standard InChI: InChI=1S/C41H48N4O10/c1-40(2,3)55-34(47)22-23-41-35(32-16-10-9-15-30(32)27-45(38(41)49)37(48)29-13-6-4-7-14-29)54-36(43-41)28-18-20-31(21-19-28)52-25-12-26-53-39(50)42-24-11-5-8-17-33(46)44-51/h4,6-7,9-10,13-16,18-21,35,51H,5,8,11-12,17,22-27H2,1-3H3,(H,42,50)(H,44,46)/t35-,41-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12)c5ccccc5

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.

3636260#12235
3636263#12236
3636298#12240
3068073#14071
3186593#14085

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 756.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.827; 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 · 3636296