Molecule card · MolClass #12044

2141727

2141727: 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: 12044
InChIKey: DCTHMSZFEXSQQN-UEWBMVEHSA-N
Canonical SMILES: NC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)Nc6ccc(C#CC5(O)(CCCCCC5))cc67)
Standard InChI: InChI=1S/C44H43N3O7/c45-40(49)35-37-41(50)54-38(30-15-7-4-8-16-30)36(29-13-5-3-6-14-29)47(37)39(31-17-9-10-18-34(31)53-26-25-48)44(35)32-27-28(19-20-33(32)46-42(44)51)21-24-43(52)22-11-1-2-12-23-43/h3-10,13-20,27,35-39,48,52H,1-2,11-12,22-23,25-26H2,(H2,45,49)(H,46,51)/t35-,36-,37-,38+,39+,44-/m0/s1
Stored Murcko scaffold: C(#CC1CCCCCC1)c2ccc3N[CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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.

2141375#12041

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 725.83 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 2141727