Molecule card · MolClass #204
LOPAC 00688
LOPAC 00688: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Ancitabine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name26732586Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 204
- InChIKey
- BBDAGFIXKZCXAH-UHFFFAOYSA-N
- Canonical SMILES
- N=C1C=CN3C(=N1)OC2C(O)C(CO)OC23
- Standard InChI
- InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2
- Stored Murcko scaffold
- N=1[CH]C=CN2C1OC3CCOC23
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.
- 31698-14-3#8370
- 24867470#9371
- Cl.OCC1OC2C(OC3=NC(=N)C=CN23)C1O#153886
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.215
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 212
Toxicity Benchmark
Dataset #5 · 31698-14-3
Antifungal Pump Inhibitors
Dataset #18 · 26732586