Molecule card · MolClass #9254
Bis-hydroxylated-L-663581
Bis-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
- Bis-hydroxylated-L-663581Blood Brain Barrier · compound_name
- MolClass ID
- 9254
- InChIKey
- OBUWKSYNYYMZNZ-UHFFFAOYSA-N
- Canonical SMILES
- CN1Cc3c(ncn3(c2cccc(c2(C1(=O)))Cl))c4noc(n4)C(C)(CO)CO
- Standard InChI
- InChI=1S/C18H18ClN5O4/c1-18(7-25,8-26)17-21-15(22-28-17)14-12-6-23(2)16(27)13-10(19)4-3-5-11(13)24(12)9-20-14/h3-5,9,25-26H,6-8H2,1-2H3
- 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
- Mono-hydroxylated-L-663581#9255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.751
- 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 · Bis-hydroxylated-L-663581