Molecule card · MolClass #10428
2147271
2147271: 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
- 2147271HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10428
- InChIKey
- QHMDSVIPMIAQSS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNC(=O)CSc2nnc(Cc1csc(N)n1)n2(C))cc3(OC)
- Standard InChI
- InChI=1S/C19H24N6O3S2/c1-25-16(9-13-10-29-18(20)22-13)23-24-19(25)30-11-17(26)21-7-6-12-4-5-14(27-2)15(8-12)28-3/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,20,22)(H,21,26)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]NCCc2ccccc2)Cc3ncsc3
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 170.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.286
- 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 · 2147271