Molecule card · MolClass #10265
2987989
2987989: 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
- 2987989HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10265
- InChIKey
- LIGCTZRUBJVJHF-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c(CN1CCN(CC1)C(=O)OCC)nc2c3(C(=O)N(C)C(=O)N2(C))
- Standard InChI
- InChI=1S/C18H28N6O4/c1-5-7-24-13(12-22-8-10-23(11-9-22)18(27)28-6-2)19-15-14(24)16(25)21(4)17(26)20(15)3/h5-12H2,1-4H3
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)CN3CC[N]CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.415
- 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 · 2987989