Molecule card · MolClass #15755
1682590
1682590: 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
- 15755
- InChIKey
- NPLWBROKMTVDGR-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CC1(CCCC1)CC(=O)Nc3cccc2CNCCc23
- Standard InChI
- InChI=1S/C18H20N2O3/c21-16(10-18(11-17(22)23)7-1-2-8-18)20-15-5-3-4-13-12-19-9-6-14(13)15/h3-6,9,12H,1-2,7-8,10-11H2,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- n1ccc2c(c1)cccc2N[CH]CC3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.93
- 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 · 1682590