Molecule card · MolClass #14558
3574004
3574004: 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
- 14558
- InChIKey
- IJOOOYNQWONGCQ-UHFFFAOYSA-N
- Canonical SMILES
- N=C1C=CC=4C(=C1)Oc2cc(ccc2C=4(c3ccccc3))N5CCCCC5
- Standard InChI
- InChI=1S/C24H22N2O/c25-18-9-11-20-22(15-18)27-23-16-19(26-13-5-2-6-14-26)10-12-21(23)24(20)17-7-3-1-4-8-17/h1,3-4,7-12,15-16,25H,2,5-6,13-14H2
- Stored Murcko scaffold
- O1c2ccccc2=C(c3ccccc3)c4ccc(cc14)N5CCCCC5
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.
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
- 354.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.529
- 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 · 3574004