Molecule card · MolClass #13916
3187097
3187097: 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
- 13916
- InChIKey
- FTQXAGLREFLGLW-HOFKKMOUSA-N
- Canonical SMILES
- COC(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)
- Standard InChI
- InChI=1S/C27H32N4O7/c1-26(2,3)38-22(33)14-15-27(25(34)35-4)23(20-8-5-6-9-21(20)30-31-28)37-24(29-27)18-10-12-19(13-11-18)36-17-7-16-32/h5-6,8-13,23,32H,7,14-17H2,1-4H3/t23-,27-/m0/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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.559
- 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 · 3187097