Molecule card · MolClass #15605
1920045
1920045: 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
- 15605
- InChIKey
- XKICNRHLFPXPTM-UHFFFAOYSA-N
- Canonical SMILES
- CC3NC1CCCCN1C(=O)C3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C15H12N2O2/c1-11-14(19-12-7-3-2-4-8-12)15(18)17-10-6-5-9-13(17)16-11/h2-10H,1H3
- Stored Murcko scaffold
- N=1C=C(Oc2ccccc2)[CH]N3C=CC=CC13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.252
- 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 · 1920045