Molecule card · MolClass #4360
NOCAS_M92
NOCAS_M92: 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
- MolClass ID
- 4360
- InChIKey
- PRQSBOQMCBPXTR-UHFFFAOYSA-N
- Canonical SMILES
- OC1Cc2cc5cccc4ccc3ccc1c2c3c45
- Standard InChI
- InChI=1S/C18H12O/c19-15-9-13-8-12-3-1-2-10-4-5-11-6-7-14(15)17(13)18(11)16(10)12/h1-8,15,19H,9H2
- Stored Murcko scaffold
- c1cc2ccc3ccc4c5c(cc(c1)c2c35)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.
- 105708-68-7#2688
- 105708-67-6#6348
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.284
- 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_M92
Ames Categorization
Dataset #6 · 69795-73-9