Molecule card · MolClass #10601
957541
957541: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 957541HSP90 PPI Inhibition · compound_name4241264Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10601
- InChIKey
- QIILTRNEKPXBFX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N4CN(CCCn1ccnc1)Cc3c2CCCCc2sc34
- Standard InChI
- InChI=1S/C18H24N4OS/c1-14(23)22-13-21(9-4-8-20-10-7-19-12-20)11-16-15-5-2-3-6-17(15)24-18(16)22/h7,10,12H,2-6,8-9,11,13H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCCN2C[N]c3sc4c(c3C2)CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.775
- 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 · 957541
Antifungal Pump Inhibitors
Dataset #18 · 4241264