Molecule card · MolClass #11719

3214488

3214488: 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: 11719
InChIKey: NQOCLSDLEIFQON-QUPMIFSKSA-N
Canonical SMILES: CCCCN(CCCC)c1ccc(cc1)C=NNC(=O)CCCCCC(=O)Nc2ccccc2(O)
Standard InChI: InChI=1S/C28H40N4O3/c1-3-5-20-32(21-6-4-2)24-18-16-23(17-19-24)22-29-31-28(35)15-9-7-8-14-27(34)30-25-12-10-11-13-26(25)33/h10-13,16-19,22,33H,3-9,14-15,20-21H2,1-2H3,(H,30,34)(H,31,35)/b29-22+
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
3214560#11725
3214576#11726
3214678#11737
3214816#11749

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.573; 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 · 3214488