Molecule card · MolClass #13950
3186992
3186992: 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
- 13950
- InChIKey
- IFHQCBJCMIZRKS-FIBWVYCGSA-N
- Canonical SMILES
- COCCCNC(=O)C3(Cc1ccccc1(N=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C30H32N8O5/c1-41-18-6-16-33-29(40)30(20-22-8-2-4-10-25(22)35-37-31)27(24-9-3-5-11-26(24)36-38-32)43-28(34-30)21-12-14-23(15-13-21)42-19-7-17-39/h2-5,8-15,27,39H,6-7,16-20H2,1H3,(H,33,40)/t27-,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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 584.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.593
- 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 · 3186992