Molecule card · MolClass #14625
3574462
3574462: 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
- 14625
- InChIKey
- SMNYJAYAHKUYOQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc3c(c1)OC2=CC(=N)C=CC2=C3c6cc4ccccc4c5ccccc56
- Standard InChI
- InChI=1S/C29H22N2O/c1-31(2)20-12-14-25-28(17-20)32-27-16-19(30)11-13-24(27)29(25)26-15-18-7-3-4-8-21(18)22-9-5-6-10-23(22)26/h3-17,30H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2C(=c3ccccc13)c4cc5ccccc5c6ccccc64
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.
- 3573980#14552
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
- 36.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.077
- 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 · 3574462