Molecule card · MolClass #9144

7-K06

7-K06: 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: 7-K06Blood Brain Barrier · compound_name
MolClass ID: 9144
InChIKey: SYLUBQOFGXPQIZ-CJNGLKHVSA-N
Canonical SMILES: CN2CCC3c4cc(ccc4(Oc1ccccc1C3(C2)))Cl
Standard InChI: InChI=1S/C18H18ClNO/c1-20-9-8-13-15-10-12(19)6-7-18(15)21-17-5-3-2-4-14(17)16(13)11-20/h2-7,10,13,16H,8-9,11H2,1H3/t13-,16+/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3CNCCC3c4ccccc14

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.

7-K10#9145
Org32104#9179
Org4428#9193

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.256; 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 · 7-K06