Molecule card · MolClass #14552
3573980
3573980: 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
- 14552
- InChIKey
- PEVXHMHXRNPHEQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc3c(c1)OC2=CC(=N)C=CC2=C3c6cc4ccccc4c5ccccc56
- Standard InChI
- InChI=1S/C27H18N2O/c28-17-9-11-22-25(14-17)30-26-15-18(29)10-12-23(26)27(22)24-13-16-5-1-2-6-19(16)20-7-3-4-8-21(20)24/h1-15,28H,29H2
- 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.
- 3574462#14625
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.051
- 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 · 3573980