Molecule card · MolClass #15670
1938833
1938833: 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
- 15670
- InChIKey
- VVIWQMCSEKFQBE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(ccc3C(=NNC1CCCCN1)C(=O)Nc23)Cl
- Standard InChI
- InChI=1S/C14H11ClN4O/c1-8-10(15)6-5-9-12(8)17-14(20)13(9)19-18-11-4-2-3-7-16-11/h2-7H,1H3,(H,16,18)(H,17,19,20)
- Stored Murcko scaffold
- n1ccccc1NN=C2[CH]Nc3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.717 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.265
- 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 · 1938833