Molecule card · MolClass #16384
1385678
1385678: 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
- 16384
- InChIKey
- QBFKBSLQJVPNBX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CC)c3nc1ccccc1c(Nc2ccccc2)n3
- Standard InChI
- InChI=1S/C19H21N3/c1-3-14(4-2)18-21-17-13-9-8-12-16(17)19(22-18)20-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccccc13
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.
- LOPAC 01247#1045
- 676#15239
- 1335943#15604
- ZINC11756937#23432
- 24781813#34726
- 17415301#50913
- 17416180#50914
- Erlotinib#81577
- Clc1ccc(Nc2ncnc3ccccc23)cc1#151140
- CC(=O)c1cccc(Nc2ncnc3ccccc23)c1#151141
- FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1#151225
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.767
- 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 · 1385678