Molecule card · MolClass #14605
3574313
3574313: 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
- 14605
- InChIKey
- RHJZOLQPXWJMRW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc(cc3)c4ccccc4)
- Standard InChI
- InChI=1S/C27H22N2O/c1-29(2)22-13-15-24-26(17-22)30-25-16-21(28)12-14-23(25)27(24)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-17,28H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccc(cc3)-c4ccccc4)=c5ccccc15
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.
- 3574456#14622
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
- 36.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.485
- 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 · 3574313