Molecule card · MolClass #12237

3636267

3636267: 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: 12237
InChIKey: HXGUKKFFAMFVLN-GXJHCLHJSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C5=NC6(Cc2ccccc2)(C(=O)N(Cc3ccccc3)Cc4ccccc4C6(O5))
Standard InChI: InChI=1S/C41H44N4O7/c46-36(44-49)19-8-3-11-24-42-40(48)51-26-12-25-50-34-22-20-32(21-23-34)38-43-41(27-30-13-4-1-5-14-30)37(52-38)35-18-10-9-17-33(35)29-45(39(41)47)28-31-15-6-2-7-16-31/h1-2,4-7,9-10,13-18,20-23,37,49H,3,8,11-12,19,24-29H2,(H,42,48)(H,44,46)/t37-,41-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12Cc4ccccc4)Cc5ccccc5)c6ccccc6

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.

3186444#11996
3556554#12093
3068074#14072

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 704.812 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.61; 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 · 3636267