Molecule card · MolClass #15647
1983859
1983859: 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
- 15647
- InChIKey
- MIEZLWPYHYOCTD-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc1cc2OC(=O)C3NCCCC3(c2(cc1(O)))
- Standard InChI
- InChI=1S/C15H18N2O3/c1-17(2)8-9-6-13-11(7-12(9)18)10-4-3-5-16-14(10)15(19)20-13/h6-7,16,18H,3-5,8H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=2NCCCC2c3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.249
- 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 · 1983859