Molecule card · MolClass #12188

3622922

3622922: 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: 12188
InChIKey: WFTHMBMWVDHPHH-CTQPMARESA-N
Canonical SMILES: ONC(=O)CCCCCOc1cccc(c1)C(=O)NN=Cc2ccc(cc2)c3ccc(cc3)C=NNC(=O)c4cccc(c4)OCCCCCC(=O)NO
Standard InChI: InChI=1S/C40H44N6O8/c47-37(45-51)13-3-1-5-23-53-35-11-7-9-33(25-35)39(49)43-41-27-29-15-19-31(20-16-29)32-21-17-30(18-22-32)28-42-44-40(50)34-10-8-12-36(26-34)54-24-6-2-4-14-38(48)46-52/h7-12,15-22,25-28,51-52H,1-6,13-14,23-24H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b41-27+,42-28+
Stored Murcko scaffold: N(=Cc1ccc(cc1)-c2ccc(C=NN[CH]c3ccccc3)cc2)N[CH]c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 25; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 736.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.396; 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 · 3622922