Molecule card · MolClass #17766
1427136
1427136: 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
- 17766
- InChIKey
- MNGPTZVSFXZRFN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCNC1)c2cccc3c4ccccc4(C(=O)c23)
- Standard InChI
- InChI=1S/C19H12N2O2/c22-18-15-7-2-1-6-13(15)14-8-3-9-16(17(14)18)19(23)21-12-5-4-10-20-11-12/h1-11H,(H,21,23)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2cccc3-c4ccccc4[CH]c23
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.213
- 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 · 1427136