Molecule card · MolClass #9145
7-K10
7-K10: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7-K10Blood Brain Barrier · compound_name
- MolClass ID
- 9145
- InChIKey
- HAVFQXBFPOZUBU-DOMZBBRYSA-N
- Canonical SMILES
- c1ccc3c(c1)Oc2ccc(cc2C4CCNCC34)Cl
- Standard InChI
- InChI=1S/C17H16ClNO/c18-11-5-6-17-14(9-11)12-7-8-19-10-15(12)13-3-1-2-4-16(13)20-17/h1-6,9,12,15,19H,7-8,10H2/t12-,15+/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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.769 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.017
- 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-K10