Molecule card · MolClass #25222
103567639
103567639: 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
- 103567639Liver Toxcicity · compound_name
- MolClass ID
- 25222
- InChIKey
- JNTOCHDNEULJHD-UHFFFAOYSA-N
- Canonical SMILES
- NC=1NC(=O)c2ncn(CCC(CO)CO)c2(N=1)
- Standard InChI
- InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
- Stored Murcko scaffold
- n1c[nH]c2N=CN[CH]c12
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 00490#148
- LOPAC 00932#485
- 103197669#25387
- Cl.CC(C)C(N)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12#156127
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.374
- 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.
Liver Toxcicity
Dataset #17 · 103567639