Molecule card · MolClass #10838
665114
665114: 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
- 665114HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10838
- InChIKey
- ZARVOCUCXXPXPA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3cc4c(NC(=O)c1cccnc1)nn(C)c4(nc3(c2))
- Standard InChI
- InChI=1S/C18H15N5O/c1-11-5-6-12-9-14-16(21-18(24)13-4-3-7-19-10-13)22-23(2)17(14)20-15(12)8-11/h3-10H,1-2H3,(H,21,22,24)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2n[nH]c3nc4ccccc4cc23
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.265
- 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 · 665114