Molecule card · MolClass #24530
4153-0026
4153-0026: 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
- 4153-0026Compound aggregation · compound_name
- MolClass ID
- 24530
- InChIKey
- VMTVHKMHTMVUGW-UHFFFAOYSA-O
- Canonical SMILES
- CN2C(N)=C(C=NNC(=O)C[n+]1ccccc1)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H16N6O3/c1-18-12(15)10(13(22)19(2)14(18)23)8-16-17-11(21)9-20-6-4-3-5-7-20/h3-8H,9H2,1-2H3,(H2-,15,16,17,21,22)/p+1
- Stored Murcko scaffold
- n1cncc(c1)C=NN[CH]C[n+]2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.949
- 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 aggregation
Dataset #16 · 4153-0026