Molecule card · MolClass #13990
3187538
3187538: 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
- 13990
- InChIKey
- WIPJTQDCFOKNFT-SHQCIBLASA-N
- Canonical SMILES
- NC(=O)C3(Cc1ccccc1)(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C27H27N5O4/c28-26(34)27(17-19-7-2-1-3-8-19)24(23-10-5-4-9-21(23)18-30-32-29)36-25(31-27)20-11-13-22(14-12-20)35-16-6-15-33/h1-5,7-14,24,33H,6,15-18H2,(H2,28,34)/t24-,27-/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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.491
- 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 · 3187538