Molecule card · MolClass #16246
1294792
1294792: 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
- 16246
- InChIKey
- RPSDHBSVMWWSAN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c5nnc(Nc2ccc3c(c2)nc(C)n3(C))c4ccccc45
- Standard InChI
- InChI=1S/C24H21N5O/c1-15-25-21-14-17(10-13-22(21)29(15)2)26-24-20-7-5-4-6-19(20)23(27-28-24)16-8-11-18(30-3)12-9-16/h4-14H,1-3H3,(H,26,28)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccc5[nH]cnc5c4
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
- 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
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.648
- 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 · 1294792