Molecule card · MolClass #14815
1248149
1248149: 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
- 14815
- InChIKey
- WASPWCRJAFVBRD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=2NC(=O)CNC=2(C1))
- Standard InChI
- InChI=1S/C10H14N2O2/c1-10(2)3-6-9(7(13)4-10)12-8(14)5-11-6/h11H,3-5H2,1-2H3,(H,12,14)
- Stored Murcko scaffold
- [CH]1NC=2[CH]CCCC2NC1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.246
- 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 · 1248149