Molecule card · MolClass #12243

3636309

3636309: 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: 12243
InChIKey: RCNNPDMGQARMLS-ASVWIKLXSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC24(N=C(OC4(c3ccccc3(CN(Cc1ccccc1)C2(=O))))c5ccc(cc5)OCCCOC(=O)NCCCCCC(=O)NO)
Standard InChI: InChI=1S/C41H50N4O9/c1-40(2,3)54-35(47)22-23-41-36(33-16-10-9-15-31(33)28-45(38(41)48)27-29-13-6-4-7-14-29)53-37(43-41)30-18-20-32(21-19-30)51-25-12-26-52-39(49)42-24-11-5-8-17-34(46)44-50/h4,6-7,9-10,13-16,18-21,36,50H,5,8,11-12,17,22-28H2,1-3H3,(H,42,49)(H,44,46)/t36-,41-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12)Cc4ccccc4)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.

3186445#14045
3068123#14087
3186665#14095

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: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 742.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.438; 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 · 3636309