Molecule card · MolClass #14133
3187534
3187534: 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
- 14133
- InChIKey
- FMOSHIVCPVHAAN-GRKNLSHJSA-N
- Canonical SMILES
- COCCCNC(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C31H34N8O5/c1-42-18-6-16-34-30(41)31(20-23-8-2-3-9-24(23)21-35-38-32)28(26-10-4-5-11-27(26)37-39-33)44-29(36-31)22-12-14-25(15-13-22)43-19-7-17-40/h2-5,8-15,28,40H,6-7,16-21H2,1H3,(H,34,41)/t28-,31-/m1/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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 598.653 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.225
- 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 · 3187534