Molecule card · MolClass #16710
1969289
1969289: 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
- 16710
- InChIKey
- SVEJRBPFAFESLL-UHFFFAOYSA-N
- Canonical SMILES
- COc2c(cnc1c2(c(C)nn1(C)))C(=O)NCC(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C16H22N4O4/c1-9-12-13(23-6)10(7-17-14(12)20(5)19-9)15(22)18-8-11(21)24-16(2,3)4/h7H,8H2,1-6H3,(H,18,22)
- Stored Murcko scaffold
- n1cc2cccnc2[nH]1
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 01346#391
- LOPAC 00074#1177
- 1912088#15585
- 8012-8541#24569
- 26661806#25581
- 24819244#26501
- 26726896#26756
- 845096#27197
- 24817567#27450
- 26727022#28108
- 17411538#28778
- 24833166#29975
- 4244028#32542
- 862617#36481
- 17410196#37037
- 24821260#37430
- 7966791#38279
- 17402804#38514
- 14727646#46224
- Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C#154129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.223
- 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 · 1969289