Molecule card · MolClass #9194
Pentostatin
Pentostatin: 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
- PentostatinBlood Brain Barrier · compound_name
- MolClass ID
- 9194
- InChIKey
- FPVKHBSQESCIEP-FUZJYRNYSA-N
- Canonical SMILES
- OCC1OC(CC1(O))n3cnc2C(O)CNC=Nc23
- Standard InChI
- InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6?,7-,8-,9-/m1/s1
- Stored Murcko scaffold
- N1=CNCCc2ncn(c12)C3OCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.155
- 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 · Pentostatin