Molecule card · MolClass #12303

3652203

3652203: 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: 12303
InChIKey: OUVBUJMBWSOSDG-BKQYKDOASA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCOC(=O)NCCCCCC(=O)NO))c2cn(C(C)=O)c3ccccc23)C(=O)N4CCN(C)CC4
Standard InChI: InChI=1S/C33H47N5O8/c1-4-44-32-25(12-10-20-45-33(42)34-15-9-5-6-14-30(40)35-43)26(21-29(46-32)31(41)37-18-16-36(3)17-19-37)27-22-38(23(2)39)28-13-8-7-11-24(27)28/h7-8,11,13,21-22,25-26,32,43H,4-6,9-10,12,14-20H2,1-3H3,(H,34,42)(H,35,40)/t25-,26+,32-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCNCC2)=CC(c3c[nH]c4ccccc43)CC1

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: 10; 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: 151.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 641.756 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.886; 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 · 3652203