Molecule card · MolClass #14161
3186516
3186516: 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
- 14161
- InChIKey
- YSLYHFPMPBKRNV-FPRUPVGPSA-N
- Canonical SMILES
- [N-]=[N+]=NCc4ccccc4(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO))
- Standard InChI
- InChI=1S/C30H32N8O6/c31-37-34-17-22-7-2-1-6-21(22)16-30(29(42)33-18-23(41)19-40)27(25-8-3-4-9-26(25)36-38-32)44-28(35-30)20-10-12-24(13-11-20)43-15-5-14-39/h1-4,6-13,23,27,39-41H,5,14-19H2,(H,33,42)/t23?,27-,30-/m0/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 600.626 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.676
- 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 · 3186516