Molecule card · MolClass #11695

3214288

3214288: 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: 11695
InChIKey: ODKMCEFYRJWKHQ-KGENOOAVSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C20H22N4O5/c25-18-11-7-5-9-16(18)22-19(26)12-2-1-3-13-20(27)23-21-14-15-8-4-6-10-17(15)24(28)29/h4-11,14,25H,1-3,12-13H2,(H,22,26)(H,23,27)/b21-14+
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
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.556; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214288