Molecule card · MolClass #12372

3652601

3652601: 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: 12372
InChIKey: FDHHVWHGWDUAIM-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCNC(=O)c1ccc(cc1)NCc6cn(Cc2ccc(cc2)C(=O)c3ccc(cc3)Cn5cc(CNc4ccc(cc4)C(=O)NCCCCCCC(=O)NO)nn5)nn6
Standard InChI: InChI=1S/C49H58N12O7/c62-45(56-67)9-5-1-3-7-27-50-48(65)39-19-23-41(24-20-39)52-29-43-33-60(58-54-43)31-35-11-15-37(16-12-35)47(64)38-17-13-36(14-18-38)32-61-34-44(55-59-61)30-53-42-25-21-40(22-26-42)49(66)51-28-8-4-2-6-10-46(63)57-68/h11-26,33-34,52-53,67-68H,1-10,27-32H2,(H,50,65)(H,51,66)(H,56,62)(H,57,63)
Stored Murcko scaffold: n1nn(cc1CNc2ccccc2)Cc3ccc(cc3)[CH]c4ccc(cc4)Cn5nnc(c5)CNc6ccccc6

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 32; CDK 2.12 · 2026-08-19
Topological polar surface area: 259.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 927.063 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.07; 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 · 3652601