Molecule card · MolClass #10020
3241512
3241512: 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
- 3241512HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10020
- InChIKey
- BIGUCKFIBBSIFQ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccccc1N4C(N)=C(C#N)C(c2ccsc2)C=3C(=O)CCCC=34
- Standard InChI
- InChI=1S/C21H16N4OS/c22-10-13-4-1-2-5-16(13)25-17-6-3-7-18(26)20(17)19(14-8-9-27-12-14)15(11-23)21(25)24/h1-2,4-5,8-9,12,19H,3,6-7,24H2
- Stored Murcko scaffold
- s1ccc(c1)C2C=CN(c3ccccc3)C4=C2[CH]CCC4
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.
- 1974569#17394
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 3241512