Molecule card · MolClass #11691

3214218

3214218: 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: 11691
InChIKey: BMZMMMJPXHKWEW-JJIBRWJFSA-N
Canonical SMILES: C=CCOc2ccccc2(C=NNC(=O)CCCCCC(=O)Nc1ccccc1(O))
Standard InChI: InChI=1S/C23H27N3O4/c1-2-16-30-21-13-9-6-10-18(21)17-24-26-23(29)15-5-3-4-14-22(28)25-19-11-7-8-12-20(19)27/h2,6-13,17,27H,1,3-5,14-16H2,(H,25,28)(H,26,29)/b24-17+
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.

3214288#11695
3214226#11700
3214242#11702
3214488#11719
3214560#11725
3214576#11726
3214678#11737
3214816#11749

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.194; 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 · 3214218