Molecule card · MolClass #9133

Y-G15

Y-G15: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Y-G15Blood Brain Barrier · compound_name
24593Blood Brain Barrier · compound_name
MolClass ID: 9133
InChIKey: FXHJGPDCPMCUKW-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCC1CCCCN1
Standard InChI: InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 150.221 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.591; 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.

Blood Brain Barrier
Dataset #7 · 24593
Blood Brain Barrier
Dataset #7 · Y-G15