Molecule card · MolClass #24804
C177-0113
C177-0113: 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
- C177-0113Compound aggregation · compound_name
- MolClass ID
- 24804
- InChIKey
- AIVDZQMHHTVYFK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc3c(nc2ccccn23)c4ccco4
- Standard InChI
- InChI=1S/C18H15N3O/c1-13-7-9-14(10-8-13)19-18-17(15-5-4-12-22-15)20-16-6-2-3-11-21(16)18/h2-12,19H,1H3
- Stored Murcko scaffold
- n1c2ccccn2c(Nc3ccccc3)c1-c4occc4
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
- 2
- 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
- 42.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.678
- 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 · C177-0113