Molecule card · MolClass #14724
3033427
3033427: 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
- 14724
- InChIKey
- IBFOADSHQKXFOT-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)Cn1cc2CC(C)CCc2(n1)
- Standard InChI
- InChI=1S/C11H17N3O/c1-8-3-4-10-9(5-8)6-14(13-10)7-11(15)12-2/h6,8H,3-5,7H2,1-2H3,(H,12,15)
- Stored Murcko scaffold
- n1[nH]cc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.794
- 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 · 3033427