Molecule card · MolClass #23856
ZINC06732998
ZINC06732998: 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
- ZINC06732998Metabolite Likeness · compound_name
- MolClass ID
- 23856
- InChIKey
- MUBJZGRZWFNKAV-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)c2ccc3C(=O)Nc4c(nnn4(c3(c2)))c5ccccc5
- Standard InChI
- InChI=1S/C22H21N5O2/c1-14-9-11-26(12-10-14)22(29)16-7-8-17-18(13-16)27-20(23-21(17)28)19(24-25-27)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,23,28)
- Stored Murcko scaffold
- n1nn2-c3cc(ccc3[CH]Nc2c1-c4ccccc4)[CH]N5CCCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.525
- 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 · ZINC06732998