Molecule card · MolClass #6682
NOCAS_M458
NOCAS_M458: 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
- 13101HSP90 PPI Inhibition · compound_name
- MolClass ID
- 6682
- InChIKey
- ZZMVLMVFYMGSMY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(C)Nc1ccc(cc1)Nc2ccccc2
- Standard InChI
- InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccccc2
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 00228#22
- LOPAC 00042#392
- LOPAC 01048#660
- Diclofenac sodium#1400
- Mefenamic acid#1542
- Flufenamic acid#1560
- Tolfenamic acid#1579
- Aceclofenac#1678
- 101-54-2#2434
- 101-67-7#2581
- 101-72-4#2977
- 64808-48-6#3156
- 101-18-8#3477
- 156-10-5#4055
- 101-70-2#4097
- 27758-60-7#5194
- 530-50-7#5420
- 86-30-6#6321
- 15307-79-6#6440
- 122-39-4#7176
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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_M458
Ames Categorization
Dataset #6 · 76600-84-5
HSP90 PPI Inhibition
Dataset #9 · 13101