Molecule card · MolClass #10255
2998196
2998196: 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
- 2998196HSP90 PPI Inhibition · compound_name3712880Mitochondrial Fusion · compound_name
- MolClass ID
- 10255
- InChIKey
- BUDWWCFXAAVIMG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)N2C(=O)Cc1c3c(C#N)c(nc(N)c3(c(N)nc12))N4CCCCC4(CO)
- Standard InChI
- InChI=1S/C21H27N7O2/c1-21(2,3)28-14(30)8-12-15-13(9-22)19(27-7-5-4-6-11(27)10-29)25-17(23)16(15)18(24)26-20(12)28/h11,29H,4-8,10H2,1-3H3,(H2,23,25)(H2,24,26)
- Stored Murcko scaffold
- n1cc2cnc(cc2c3c1[N][CH]C3)N4CCCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.509
- 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 · 2998196
Mitochondrial Fusion
Dataset #19 · 3712880