Molecule card · MolClass #12371

3652600

3652600: 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: 12371
InChIKey: UXFPCRBAHPNXST-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NCc5cn(Cc2cccc(c2)Cn4cc(CNc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)nn4)nn5
Standard InChI: InChI=1S/C42H54N12O6/c55-39(49-59)12-5-1-3-7-22-43-41(57)33-14-18-35(19-15-33)45-25-37-29-53(51-47-37)27-31-10-9-11-32(24-31)28-54-30-38(48-52-54)26-46-36-20-16-34(17-21-36)42(58)44-23-8-4-2-6-13-40(56)50-60/h9-11,14-21,24,29-30,45-46,59-60H,1-8,12-13,22-23,25-28H2,(H,43,57)(H,44,58)(H,49,55)(H,50,56)
Stored Murcko scaffold: n1nn(cc1CNc2ccccc2)Cc3cccc(c3)Cn4nnc(c4)CNc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 242.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 822.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.516; 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 · 3652600