Molecule card · MolClass #14431
3070609
3070609: 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
- 14431
- InChIKey
- OOQOCAVJRRZVFH-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCC(=CC2(C1CC1))c3ccc(CO)cc3
- Standard InChI
- InChI=1S/C16H21NO/c1-17-9-8-15(10-16(17)14-6-7-14)13-4-2-12(11-18)3-5-13/h2-5,10,14,16,18H,6-9,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC(NCC2)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
- 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
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.206
- 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 · 3070609