Molecule card · MolClass #23433
ZINC05486671
ZINC05486671: 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
- ZINC05486671Metabolite Likeness · compound_name
- MolClass ID
- 23433
- InChIKey
- MDBVMARSIGFDTH-CQSZACIVSA-N
- Canonical SMILES
- O=C4CC(Cc1c4(cnn1c3nc2ccccc2s3))c5ccccc5
- Standard InChI
- InChI=1S/C20H15N3OS/c24-18-11-14(13-6-2-1-3-7-13)10-17-15(18)12-21-23(17)20-22-16-8-4-5-9-19(16)25-20/h1-9,12,14H,10-11H2/t14-/m1/s1
- Stored Murcko scaffold
- n1cc2[CH]CC(c3ccccc3)Cc2n1-c4nc5ccccc5s4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.604
- 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 · ZINC05486671