Molecule card · MolClass #17020
1985683
1985683: 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
- 17020
- InChIKey
- ULZRSQREYWUMAP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nc3nccc(c1ccccc1)n3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C18H13N5O/c24-16(14-9-5-2-6-10-14)20-17-21-18-19-12-11-15(23(18)22-17)13-7-3-1-4-8-13/h1-12H,(H,20,22,24)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n3nc(nc13)N[CH]c4ccccc4
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
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.94
- 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 · 1985683