Molecule card · MolClass #23494
ZINC23224111
ZINC23224111: 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
- ZINC23224111Metabolite Likeness · compound_name
- MolClass ID
- 23494
- InChIKey
- ZBUGXFWWIROVGX-QJNRRLCJSA-N
- Canonical SMILES
- Cc3cc(NN=C2CC1C=CCC12)nc4ccc(cc34)Cl
- Standard InChI
- InChI=1S/C17H16ClN3/c1-10-7-17(19-15-6-5-12(18)9-14(10)15)21-20-16-8-11-3-2-4-13(11)16/h2-3,5-7,9,11,13H,4,8H2,1H3,(H,19,21)/b20-16-/t11-,13+/m0/s1
- Stored Murcko scaffold
- N(Nc1nc2ccccc2cc1)=C3CC4C=CCC34
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.016
- 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 · ZINC23224111