Molecule card · MolClass #15640
1937014
1937014: 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
- 15640
- InChIKey
- SWUMAVYHJVCIEJ-CPNJWEJPSA-N
- Canonical SMILES
- O=C2C=CC(=NNc1ccc(cc1)Cl)C3CCCNC23
- Standard InChI
- InChI=1S/C15H10ClN3O/c16-10-3-5-11(6-4-10)18-19-13-7-8-14(20)15-12(13)2-1-9-17-15/h1-9,18H/b19-13+
- Stored Murcko scaffold
- n1cccc2c1[CH]C=CC2=NNc3ccccc3
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
- 54.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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 · 1937014