Molecule card · MolClass #14156
3186447
3186447: 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
- 14156
- InChIKey
- IHYHSHHGQALIAC-DLFZDVPBSA-N
- Canonical SMILES
- COCCCNC(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)
- Standard InChI
- InChI=1S/C31H41N5O7/c1-30(2,3)43-26(38)15-16-31(29(39)33-17-7-19-40-4)27(25-10-6-5-9-23(25)21-34-36-32)42-28(35-31)22-11-13-24(14-12-22)41-20-8-18-37/h5-6,9-14,27,37H,7-8,15-21H2,1-4H3,(H,33,39)/t27-,31-/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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 19
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 595.688 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.828
- 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 · 3186447