Molecule card · MolClass #23530
ZINC19805100
ZINC19805100: 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
- ZINC19805100Metabolite Likeness · compound_name
- MolClass ID
- 23530
- InChIKey
- AZWLBNZOQHPZRX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4ccccc4(COc1ccc(cc1)C(N2CCN(CC2)Cc3ccccc3)=S)
- Standard InChI
- InChI=1S/C26H25N3OS/c27-18-23-8-4-5-9-24(23)20-30-25-12-10-22(11-13-25)26(31)29-16-14-28(15-17-29)19-21-6-2-1-3-7-21/h1-13H,14-17,19-20H2
- Stored Murcko scaffold
- O(c1ccc(cc1)[CH]N2CCN(Cc3ccccc3)CC2)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.324
- 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 · ZINC19805100