Molecule card · MolClass #23622
ZINC31970082
ZINC31970082: 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
- ZINC31970082Metabolite Likeness · compound_name
- MolClass ID
- 23622
- InChIKey
- SCBXAQUSXSNWGM-TVQRCGJNSA-O
- Canonical SMILES
- CC2C=CC3=CC(NC(=O)C[N+])C1=CC=C(C)NC1=C3(N2)
- Standard InChI
- InChI=1S/C16H20N4O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7,9,13,18-19H,8,17H2,1-2H3,(H,20,21)/p+1/t9-,13+/m0/s1
- Stored Murcko scaffold
- C1=CNC=2C(=C1)CC=C3C=CCNC32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.983
- 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.
Metabolite Likeness
Dataset #15 · ZINC31970082