Molecule card · MolClass #5205
24684-42-2
24684-42-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5205
- InChIKey
- QIYZRJMQFLRFFW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1CCC(=O)c1c4ccc2ccccc2c34
- Standard InChI
- InChI=1S/C18H14O/c1-11-10-13-7-9-16(19)18(13)15-8-6-12-4-2-3-5-14(12)17(11)15/h2-6,8,10H,7,9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2ccc4c3[CH]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.
- 32425-83-5#6149
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.544
- 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 · 24684-42-2