Molecule card · MolClass #14060
3186509
3186509: 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
- 14060
- InChIKey
- VJMKUDXUVCCGOW-IGKIAQTJSA-N
- Canonical SMILES
- NC(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C27H26N8O4/c28-26(37)27(16-19-6-1-2-7-20(19)17-31-34-29)24(22-8-3-4-9-23(22)33-35-30)39-25(32-27)18-10-12-21(13-11-18)38-15-5-14-36/h1-4,6-13,24,36H,5,14-17H2,(H2,28,37)/t24-,27-/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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.539
- 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 · 3186509