Structure of molecule 12311

Molecule card · MolClass #12311

3652235

3652235: 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
12311
InChIKey
UPOJLCIVQQGXPW-KUFVUHJUSA-N
Canonical SMILES
ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)c5ccc(cc5)Br
Standard InChI
InChI=1S/C38H45BrN4O7/c39-33-16-14-31(15-17-33)32-23-34(37(45)43-21-19-42(20-22-43)25-28-7-3-1-4-8-28)50-36(24-32)48-26-29-10-12-30(13-11-29)27-49-38(46)40-18-6-2-5-9-35(44)41-47/h1,3-4,7-8,10-17,23,32,36,47H,2,5-6,9,18-22,24-27H2,(H,40,46)(H,41,44)/t32-,36+/m1/s1
Stored Murcko scaffold
O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4ccccc4)CC1OCc5ccccc5

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
9
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
129.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
749.691 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.17
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 · 3652235