Molecule card · MolClass #23474
ZINC09463876
ZINC09463876: 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
- Imported compound names
- ZINC09463876Metabolite Likeness · compound_name
- MolClass ID
- 23474
- InChIKey
- MHGNSXGCVGRWTA-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(c(c1)OC)N4C=Nc5c3c2CC(C)(C)OCc2c([n+]c3sc5(C4(=O)))N6CCOCC6
- Standard InChI
- InChI=1S/C26H28N4O5S/c1-26(2)12-16-17(13-35-26)23(29-7-9-34-10-8-29)28-24-20(16)21-22(36-24)25(31)30(14-27-21)18-6-5-15(32-3)11-19(18)33-4/h5-6,11,14H,7-10,12-13H2,1-4H3/p+1
- Stored Murcko scaffold
- N1=CN([CH]c2sc3[nH+]c(c4c(c3c12)CCOC4)N5CCOCC5)c6ccccc6
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.599 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.749
- 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.
Metabolite Likeness
Dataset #15 · ZINC09463876