Molecule card · MolClass #17976
1860982
1860982: 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
- 17976
- InChIKey
- PJCNNNQDCAMAOU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn(n1)C(=O)c2ccc(cc2)NC(=O)C3CC3
- Standard InChI
- InChI=1S/C15H15N3O2/c1-10-8-9-18(17-10)15(20)12-4-6-13(7-5-12)16-14(19)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1cccn1[CH]c2ccc(cc2)N[CH]C3CC3
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
- 3
- 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
- 63.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.87
- 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 · 1860982