Structure of molecule 9314

Molecule card · MolClass #9314

SB201708

SB201708: 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
SB201708Blood Brain Barrier · compound_name
MolClass ID
9314
InChIKey
KVJYPMVFNCXSTH-QGZVFWFLSA-N
Canonical SMILES
O=C(Cc1ccc(c(c1)Cl)Cl)N3CCn4ccnc4(C3(CN2CCCC2))
Standard InChI
InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1
Stored Murcko scaffold
n1ccn2c1C(N([CH]Cc3ccccc3)CC2)CN4CCCC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
41.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.554
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 · SB201708