Molecule card · MolClass #10523
1289682
1289682: 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
- 1289682HSP90 PPI Inhibition · compound_name4255168Mitochondrial Fusion · compound_name
- MolClass ID
- 10523
- InChIKey
- WBGKCXWUMUZCCE-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C=4C=C(C(=O)Nn1cnnc1)C(=O)N(c2ccccc2)C=4(C3))
- Standard InChI
- InChI=1S/C20H19N5O3/c1-20(2)9-16-14(17(26)10-20)8-15(18(27)23-24-11-21-22-12-24)19(28)25(16)13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]C2=CC=3[CH]CCCC3N([CH]2)c4ccccc4
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
- 7
- 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
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.449
- 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 · 1289682
Mitochondrial Fusion
Dataset #19 · 4255168