Molecule card · MolClass #17087
1940175
1940175: 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
- 17087
- InChIKey
- PSWKQXBUSXIHHN-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccc(o1)c2nc3c4ccccc4(ccn3(c2(C=O)))
- Standard InChI
- InChI=1S/C17H10N2O3/c20-9-12-5-6-15(22-12)16-14(10-21)19-8-7-11-3-1-2-4-13(11)17(19)18-16/h1-10H
- Stored Murcko scaffold
- n1c(cn2ccc3ccccc3c12)-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.
- 7977511#38490
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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 · 1940175