Molecule card · MolClass #11737

3214678

3214678: 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: 11737
InChIKey: TTXIOCGMOQQQPC-YZSQISJMSA-N
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(cc1)C=NNC(=O)CCCCCC(=O)Nc2ccccc2(O)
Standard InChI: InChI=1S/C25H32N4O5/c1-25(2,3)34-24(33)27-19-15-13-18(14-16-19)17-26-29-23(32)12-6-4-5-11-22(31)28-20-9-7-8-10-21(20)30/h7-10,13-17,30H,4-6,11-12H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/b26-17+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CCCCC[CH]Nc2ccccc2

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.

3214218#11691
3214288#11695
3214226#11700
3214242#11702
3214488#11719
3214560#11725
3214576#11726
3214816#11749

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.389; 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 · 3214678