Molecule card · MolClass #12240

3636298

3636298: 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: 12240
InChIKey: BSTJNLRJPSXALG-WECIHKQLSA-N
Canonical SMILES: C=CCC24(N=C(OC4(c3ccccc3(CN(C(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCOC(=O)NCCCCCC(=O)NO)
Standard InChI: InChI=1S/C37H40N4O8/c1-2-21-37-32(30-15-9-8-14-28(30)25-41(35(37)44)34(43)27-12-5-3-6-13-27)49-33(39-37)26-17-19-29(20-18-26)47-23-11-24-48-36(45)38-22-10-4-7-16-31(42)40-46/h2-3,5-6,8-9,12-15,17-20,32,46H,1,4,7,10-11,16,21-25H2,(H,38,45)(H,40,42)/t32-,37-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12)c5ccccc5

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.

3636260#12235
3636263#12236
3636296#12239
3068073#14071
3186593#14085

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 668.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.292; 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 · 3636298