Molecule card · MolClass #12217

3636039

3636039: 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: 12217
InChIKey: IGMUOUHUJSPJKI-XMMPIXPASA-N
Canonical SMILES: C=CCC1(COC(=N1)c2ccc(cc2)OCCCOC(=O)NCCCCCC(=O)NO)C(=O)OC
Standard InChI: InChI=1S/C24H33N3O8/c1-3-13-24(22(29)32-2)17-35-21(26-24)18-9-11-19(12-10-18)33-15-7-16-34-23(30)25-14-6-4-5-8-20(28)27-31/h3,9-12,31H,1,4-8,13-17H2,2H3,(H,25,30)(H,27,28)/t24-/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.

3636204#12229
24808301#41951
24794016#46121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 144.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.509; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3636039