Molecule card · MolClass #13989
3068586
3068586: 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
- 13989
- InChIKey
- KNJCTWVPSJIVSO-YIXXDRMTSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O)
- Standard InChI
- InChI=1S/C27H32N4O7/c1-26(2,3)38-22(33)13-14-27(25(34)35)23(21-8-5-4-7-19(21)17-29-31-28)37-24(30-27)18-9-11-20(12-10-18)36-16-6-15-32/h4-5,7-12,23,32H,6,13-17H2,1-3H3,(H,34,35)/t23-,27-/m1/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1)c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.87
- 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 · 3068586