Molecule card · MolClass #15500
1526113
1526113: 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
- 15500
- InChIKey
- QLEGWPDWXNOEIY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)N2CC3CC(C2)C4CCCC(=O)N4(C3)
- Standard InChI
- InChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CC3C4=CC=C[CH]N4CC(C2)C3
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.
- 14721839#51903
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.186
- 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 · 1526113