Molecule card · MolClass #9255
Mono-hydroxylated-L-663581
Mono-hydroxylated-L-663581: 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
- Mono-hydroxylated-L-663581Blood Brain Barrier · compound_name
- MolClass ID
- 9255
- InChIKey
- XHMYQXZLVLGNKX-UHFFFAOYSA-N
- Canonical SMILES
- CN1Cc3c(ncn3(c2cccc(c2(C1(=O)))Cl))c4noc(n4)C(C)(C)O
- Standard InChI
- InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3
- Stored Murcko scaffold
- n1ocnc1-c2ncn3-c4ccccc4[CH][N]Cc23
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.
- 35#9086
- L-663581#9091
- Bis-hydroxylated-L-663581#9254
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.794 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.614
- 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 · Mono-hydroxylated-L-663581