Molecule card · MolClass #9940
4577120
4577120: 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
- 4577120HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9940
- InChIKey
- NOGCEGUQZGEWPO-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c(CN1CCCCC1(C))nc2c3(C(=O)N(C)C(=O)N2(C))
- Standard InChI
- InChI=1S/C17H27N5O2/c1-5-9-22-13(11-21-10-7-6-8-12(21)2)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)CN3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.713
- 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 · 4577120