Molecule card · MolClass #15146
1987029
1987029: 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
- 15146
- InChIKey
- RNHKHQNDTWHPDG-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CNC2Nc1ccc(C)cc1n3cnnc23)c4
- Standard InChI
- InChI=1S/C18H17N5O/c1-12-6-7-15-16(8-12)23-11-20-22-18(23)17(21-15)19-10-13-4-3-5-14(9-13)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NCc4ccccc4
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.
- 17401919#47436
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 1987029