Molecule card · MolClass #10774
667409
667409: 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
- 667409HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10774
- InChIKey
- NBMNVSIJFWSQHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc(SCCCn2c(nc1c2(C(=O)NC(=O)N1(C)))N3CCCCC3)s4
- Standard InChI
- InChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26)
- Stored Murcko scaffold
- n1nc(sc1)SCCCn2c(nc3[N][CH]N[CH]c32)N4CCCCC4
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
- 8
- 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
- 149.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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 · 667409