Structure of molecule 9283

Molecule card · MolClass #9283

Org13011

Org13011: 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

Imported compound names
Org13011Blood Brain Barrier · compound_name
MolClass ID
9283
InChIKey
YKJJCYZZWWSBEW-UHFFFAOYSA-N
Canonical SMILES
O=C3CCCN3(CCCCN1CCN(CC1)C2CC(CCN2)C(F)(F)F)
Standard InChI
InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2
Stored Murcko scaffold
n1ccccc1N2CCN(CC2)CCCCN3[CH]CCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
39.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.984
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.

  • Blood Brain Barrier

    Dataset #7 · Org13011