Molecule card · MolClass #14059
3186507
3186507: 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
- 14059
- InChIKey
- XCTZGGGAOSYWBV-UFHPHHKVSA-N
- Canonical SMILES
- CN(C)C(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)
- Standard InChI
- InChI=1S/C28H35N5O6/c1-27(2,3)39-23(35)15-16-28(26(36)33(4)5)24(21-9-6-7-10-22(21)31-32-29)38-25(30-28)19-11-13-20(14-12-19)37-18-8-17-34/h6-7,9-14,24,34H,8,15-18H2,1-5H3/t24-,28-/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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 537.608 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.17
- 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 · 3186507