Molecule card · MolClass #16072
1985786
1985786: 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
- 16072
- InChIKey
- KAMIVDXYBBUVQD-UHFFFAOYSA-N
- Canonical SMILES
- CC2NN(CC(=O)NCC1CCCO1)C(=O)c3ccccc23
- Standard InChI
- InChI=1S/C16H19N3O3/c1-11-13-6-2-3-7-14(13)16(21)19(18-11)10-15(20)17-9-12-5-4-8-22-12/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,17,20)
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1C[CH]NCC3OCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.165
- 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 · 1985786