Molecule card · MolClass #18131
1935429
1935429: 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
- 18131
- InChIKey
- QNNSRANOCTVEGC-OYKKKHCWSA-N
- Canonical SMILES
- CC(=NO)c1ccc(cc1)NC=2C(=O)c4ccccc4(C(=O)C=2N3CCCC3)
- Standard InChI
- InChI=1S/C22H21N3O3/c1-14(24-28)15-8-10-16(11-9-15)23-19-20(25-12-4-5-13-25)22(27)18-7-3-2-6-17(18)21(19)26/h2-3,6-11,23,28H,4-5,12-13H2,1H3/b24-14-
- Stored Murcko scaffold
- c1ccc(cc1)Nc2cc3ccccc3cc2N4CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.649
- 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 · 1935429