Molecule card · MolClass #14874
1295902
1295902: 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
- 14874
- InChIKey
- ACMBNSXQECRDDA-UHFFFAOYSA-N
- Canonical SMILES
- COCc1ccc2c(c1)c4CCCC3NCCn2c34
- Standard InChI
- InChI=1S/C16H20N2O/c1-19-10-11-5-6-15-13(9-11)12-3-2-4-14-16(12)18(15)8-7-17-14/h5-6,9,14,17H,2-4,7-8,10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)c3c4n2CCNC4CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.753
- 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 · 1295902