Molecule card · MolClass #10322
2876756
2876756: 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
- 2876756HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10322
- InChIKey
- QHMYZMIWFOFJGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCC=3Nc4cc(ccc4(NC(c1ccco1)C2=3))C(=O)c5ccccc5
- Standard InChI
- InChI=1S/C24H20N2O3/c27-20-9-4-8-18-22(20)23(21-10-5-13-29-21)26-17-12-11-16(14-19(17)25-18)24(28)15-6-2-1-3-7-15/h1-3,5-7,10-14,23,25-26H,4,8-9H2
- Stored Murcko scaffold
- o1cccc1C2Nc3ccc([CH]c4ccccc4)cc3NC5=C2[CH]CCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.293
- 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 · 2876756