Structure of molecule 12226

Molecule card · MolClass #12226

3636137

3636137: 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
12226
InChIKey
HUZWRMULCLWHHO-IOPIWRGFSA-N
Canonical SMILES
ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C5=NC3(Cc4ccccc4(CN(Cc2ccccc2)C3(=O)))C(O5)c6ccccc6
Standard InChI
InChI=1S/C41H44N4O7/c46-36(44-49)19-8-3-11-24-42-40(48)51-26-12-25-50-35-22-20-32(21-23-35)38-43-41(37(52-38)31-15-6-2-7-16-31)27-33-17-9-10-18-34(33)29-45(39(41)47)28-30-13-4-1-5-14-30/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-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C13[CH]N(Cc4ccccc4)Cc5ccccc5C3)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.

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
18
CDK 2.12 · 2026-08-19
Topological polar surface area
138.79 Ų
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 · 3636137