Molecule card · MolClass #10720
753335
753335: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 753335HSP90 PPI Inhibition · compound_name4259666Mitochondrial Fusion · compound_name
- MolClass ID
- 10720
- InChIKey
- MTBMJKLNIULINY-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc4c(cc2(CS1))c3NC=NC(=O)c3s4)
- Standard InChI
- InChI=1S/C14H13N3OS2/c1-14(2)4-9-7(5-19-14)3-8-10-11(20-13(8)17-9)12(18)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,18)
- Stored Murcko scaffold
- N1=CNc2c(sc3nc4c(cc32)CSCC4)[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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.
HSP90 PPI Inhibition
Dataset #9 · 753335
Mitochondrial Fusion
Dataset #19 · 4259666