Molecule card · MolClass #12229

3636204

3636204: 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: 12229
InChIKey: ONOMRTTXQWUNKR-HHHXNRCGSA-N
Canonical SMILES: C=CCC1(COC(=N1)c2ccc(cc2)OCCCOC(=O)NCCCCCC(=O)NO)C(=O)NCCCOC
Standard InChI: InChI=1S/C27H40N4O8/c1-3-14-27(25(33)28-16-7-17-36-2)20-39-24(30-27)21-10-12-22(13-11-21)37-18-8-19-38-26(34)29-15-6-4-5-9-23(32)31-35/h3,10-13,35H,1,4-9,14-20H2,2H3,(H,28,33)(H,29,34)(H,31,32)/t27-/m1/s1
Stored Murcko scaffold: N1=C(OCC1)c2ccccc2

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.

3636039#12217
24808301#41951
24794016#46121

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: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.146; 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 · 3636204