Molecule card · MolClass #17000
1362058
1362058: 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
- MolClass ID
- 17000
- InChIKey
- IKWCDFLAFBYHKI-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CC(=O)NN2C(C)Nc1ccccc1C2(=O))c3
- Standard InChI
- InChI=1S/C18H17N3O3/c1-12-19-16-9-4-3-8-15(16)18(23)21(12)20-17(22)11-13-6-5-7-14(10-13)24-2/h3-10H,11H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)N[CH]Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.486
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1362058