Molecule card · MolClass #16302
3124876
3124876: 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
- 16302
- InChIKey
- YAWSMRZSZVRGMZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1noc2ccccc12)Nc3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C17H15N3O4/c21-17(18-10-13-12-3-1-2-4-14(12)24-20-13)19-11-5-6-15-16(9-11)23-8-7-22-15/h1-6,9H,7-8,10H2,(H2,18,19,21)
- Stored Murcko scaffold
- n1oc2ccccc2c1CN[CH]Nc3ccc4OCCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.324
- 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 · 3124876