Molecule card · MolClass #10334
2841612
2841612: 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
- 2841612HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10334
- InChIKey
- GKCFAHSMAAFGPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3ccccc3(C(=O)C2(=CNCCCn1ccnc1))
- Standard InChI
- InChI=1S/C16H15N3O2/c20-15-12-4-1-2-5-13(12)16(21)14(15)10-17-6-3-8-19-9-7-18-11-19/h1-2,4-5,7,9-11,17H,3,6,8H2
- Stored Murcko scaffold
- n1ccn(c1)CCCNC=C2[CH]c3ccccc3[CH]2
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.
- 651980#11022
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.588
- 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 · 2841612