Molecule card · MolClass #16319
3121710
3121710: 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
- 16319
- InChIKey
- WMRBBTBXEDYBRK-XDJHFCHBSA-N
- Canonical SMILES
- CC(C)Cc3nn(cc3(C=C2CCC(C1CCCC1)C2(=O)))c4ccccc4
- Standard InChI
- InChI=1S/C24H30N2O/c1-17(2)14-23-20(16-26(25-23)21-10-4-3-5-11-21)15-19-12-13-22(24(19)27)18-8-6-7-9-18/h3-5,10-11,15-18,22H,6-9,12-14H2,1-2H3/b19-15+
- Stored Murcko scaffold
- n1cc(C=C2[CH]C(CC2)C3CCCC3)cn1-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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.141
- 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 · 3121710