Molecule card · MolClass #13991
3187539
3187539: 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
- 13991
- InChIKey
- MCUMXBHPOQQCFP-ZEQKJWHPSA-N
- Canonical SMILES
- NC(=O)C3(Cc1ccccc1)(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C26H25N5O4/c27-25(33)26(17-18-7-2-1-3-8-18)23(21-9-4-5-10-22(21)30-31-28)35-24(29-26)19-11-13-20(14-12-19)34-16-6-15-32/h1-5,7-14,23,32H,6,15-17H2,(H2,27,33)/t23-,26-/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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.859
- 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 · 3187539