Molecule card · MolClass #11707

3214438

3214438: 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: 11707
InChIKey: YPBUVINYCJKUAU-XMHGGMMESA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)N2CCCC2
Standard InChI: InChI=1S/C18H26N4O3/c23-17(6-2-1-3-7-18(24)21-25)20-19-14-15-8-10-16(11-9-15)22-12-4-5-13-22/h8-11,14,25H,1-7,12-13H2,(H,20,23)(H,21,24)/b19-14+
Stored Murcko scaffold: c1ccc(cc1)N2CCCC2

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.

1913203#11391
[O-][N+](=O)c1ccc(N2CCCC2)c(OC)c1#154314
Clc1cccc(N2CCCC2)c1C#N#154397

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.983; 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 · 3214438