Molecule card · MolClass #16220
3122520
3122520: 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
- 16220
- InChIKey
- OHFHMGKFHLUNJS-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCC(C1(C))N(Cc2ccco2)C(=O)NCc3noc4ccccc34
- Standard InChI
- InChI=1S/C22H27N3O3/c1-15-7-5-10-20(16(15)2)25(14-17-8-6-12-27-17)22(26)23-13-19-18-9-3-4-11-21(18)28-24-19/h3-4,6,8-9,11-12,15-16,20H,5,7,10,13-14H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1oc2ccccc2c1CN[CH]N(Cc3occc3)C4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.538
- 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 · 3122520