Molecule card · MolClass #10507
1502520
1502520: 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
- 1502520HSP90 PPI Inhibition · compound_name4261564Mitochondrial Fusion · compound_name
- MolClass ID
- 10507
- InChIKey
- QFKWGNHOYQRRKI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn3ncc2c(ncnc23)N4CCN(CC4)c5ccccc5(C)
- Standard InChI
- InChI=1S/C24H26N6/c1-18-7-9-20(10-8-18)16-30-24-21(15-27-30)23(25-17-26-24)29-13-11-28(12-14-29)22-6-4-3-5-19(22)2/h3-10,15,17H,11-14,16H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2cnn(c12)Cc3ccccc3)N4CCN(c5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.749
- 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 · 1502520
Mitochondrial Fusion
Dataset #19 · 4261564