Molecule card · MolClass #12299

3652139

3652139: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12299
InChIKey: PWOPWXFRHHEZEG-SHHYTYQISA-N
Canonical SMILES: CCOC2OC(=CC(c1ccc(cc1)C(F)(F)F)C2(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C37H47F3N4O9/c1-2-49-35-28(7-6-20-50-36(47)41-15-5-3-4-8-33(45)42-48)29(26-10-12-27(13-11-26)37(38,39)40)22-32(53-35)34(46)44-18-16-43(17-19-44)23-25-9-14-30-31(21-25)52-24-51-30/h9-14,21-22,28-29,35,48H,2-8,15-20,23-24H2,1H3,(H,41,47)(H,42,45)/t28-,29-,35-/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccc4OCOc4c3)CC2)=CC(c5ccccc5)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.

3652106#12297

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: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 748.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.575; 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 · 3652139