Molecule card · MolClass #10513
1315075
1315075: 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
- 1315075HSP90 PPI Inhibition · compound_name7975000Mitochondrial Fusion · compound_name
- MolClass ID
- 10513
- InChIKey
- MXJJZHGJNKGDIC-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c6c(N=CN2(Cc1ccco1))n(Cc3ccco3)c(c4ccccc4)c6(c5ccccc5)
- Standard InChI
- InChI=1S/C28H22N4O2/c29-27-25-24(20-9-3-1-4-10-20)26(21-11-5-2-6-12-21)32(18-23-14-8-16-34-23)28(25)30-19-31(27)17-22-13-7-15-33-22/h1-16,19,29H,17-18H2
- Stored Murcko scaffold
- N1=CN([CH]c2c1n(c(-c3ccccc3)c2-c4ccccc4)Cc5occc5)Cc6occc6
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
- 3
- 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
- 70.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.462
- 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 · 1315075
Mitochondrial Fusion
Dataset #19 · 7975000