Molecule card · MolClass #7294
NOCAS_M512
NOCAS_M512: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22571HSP90 PPI Inhibition · compound_name
- MolClass ID
- 7294
- InChIKey
- FMJSMJQBSVNSBF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
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.
- LOPAC 00410#434
- LOPAC 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- 134308-13-7#8588
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
- 1917063#12955
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.083
- 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.
Toxicity Benchmark
Dataset #5 · NOCAS_M512
Ames Categorization
Dataset #6 · 6197-30-4
HSP90 PPI Inhibition
Dataset #9 · 22571