Molecule card · MolClass #18126
1986287
1986287: 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
- 18126
- InChIKey
- JPQZSPHCSWCXJI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCCn3c1ccccc1c2Nc4ccccc4(Nc23))C5CCCNC5
- Standard InChI
- InChI=1S/C22H16N4O2/c27-22(15-6-5-11-23-14-15)28-13-12-26-19-10-4-1-7-16(19)20-21(26)25-18-9-3-2-8-17(18)24-20/h1-11,14H,12-13H2
- Stored Murcko scaffold
- n1cccc(c1)[CH]OCCn2c3nc4ccccc4nc3c5ccccc52
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.41
- 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 · 1986287