Molecule card · MolClass #10038
3240232
3240232: 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
- 3240232HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10038
- InChIKey
- FIJGPYYANFEKGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN3C=C(C(=O)N1CCN(CC1)c2ccccc2(F))c4ccccc4(C3(=O)))c5cnccn5
- Standard InChI
- InChI=1S/C25H21FN6O3/c26-20-7-3-4-8-22(20)30-11-13-31(14-12-30)24(34)19-16-32(25(35)18-6-2-1-5-17(18)19)29-23(33)21-15-27-9-10-28-21/h1-10,15-16H,11-14H2,(H,29,33)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]NN2[CH]c3ccccc3C(=C2)[CH]N4CCN(c5ccccc5)CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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 · 3240232