Molecule card · MolClass #66046
NRB 02577
NRB 02577: 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
- 66046
- InChIKey
- MNLIWUHXDSRCED-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=2C(=O)NC(=NC=2(c1ccccc1))SCc3ccccc3
- Standard InChI
- InChI=1S/C18H13N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22)
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N[CH]C=C1c3ccccc3
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
- 4
- 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
- 90.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.132
- 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.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM234