Structure of molecule 9315

Molecule card · MolClass #9315

SB204454

SB204454: 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
SB204454Blood Brain Barrier · compound_name
MolClass ID
9315
InChIKey
GNJLINZLUYVCPA-VLIAUNLRSA-N
Canonical SMILES
O=C4NC(=O)C3(CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)C3)N4
Standard InChI
InChI=1S/C20H24Cl2N4O3/c21-15-4-3-13(9-16(15)22)10-17(27)26-8-5-20(18(28)23-19(29)24-20)11-14(26)12-25-6-1-2-7-25/h3-4,9,14H,1-2,5-8,10-12H2,(H2,23,24,28,29)/t14-,20+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)C[CH]N2CCC3([CH]N[CH]N3)CC2CN4CCCC4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
81.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.403
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 · SB204454