Molecule card · MolClass #9669
68368
68368: 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
- 68368P.falciparum Sensitivity · compound_name
- MolClass ID
- 9669
- InChIKey
- MRWXACSTFXYYMV-FDDDBJFASA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))n3cnc2cncnc23
- Standard InChI
- InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1
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.
- LOPAC 00702#110
- LOPAC 00015#116
- LOPAC 00016#133
- LOPAC 00011#192
- LOPAC 00014#248
- LOPAC 00029#307
- LOPAC 00858#374
- LOPAC 00010#419
- LOPAC 00958#575
- LOPAC 01046#688
- LOPAC 00050#690
- LOPAC 00052#691
- LOPAC 01337#744
- LOPAC 00464#1110
- N6-methyladenosine#1480
- Thioguanosine#1525
- Adenosine 5'-monophosphate monohydrate#1563
- Vidarabine#1795
- 3868-31-3#2544
- 73-03-0#3255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.328
- 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.
P.falciparum Sensitivity
Dataset #8 · 68368