Molecule card · MolClass #10305
2932359
2932359: 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
- 2932359HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10305
- InChIKey
- MMIXQKNAXKKLDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn2ccnc2
- Standard InChI
- InChI=1S/C16H20F4N6O2/c17-15(18,13(27)23-3-1-7-25-9-5-21-11-25)16(19,20)14(28)24-4-2-8-26-10-6-22-12-26/h5-6,9-12H,1-4,7-8H2,(H,23,27)(H,24,28)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]CC[CH]NCCCn2cncc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.348
- 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 · 2932359