Molecule card · MolClass #18474
1907922
1907922: 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
- 18474
- InChIKey
- GOVZRNVRLFZAHZ-CMDGGOBGSA-N
- Canonical SMILES
- N#Cc2c(C=CNc1cccc(c1)Cl)onc2c3ccccc3Cl
- Standard InChI
- InChI=1S/C18H11Cl2N3O/c19-12-4-3-5-13(10-12)22-9-8-17-15(11-21)18(23-24-17)14-6-1-2-7-16(14)20/h1-10,22H/b9-8+
- Stored Murcko scaffold
- n1oc(C=CNc2ccccc2)cc1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.754
- 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 · 1907922