Molecule card · MolClass #6576
479-79-8
479-79-8: 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
- 6576
- InChIKey
- RNICURKFVSAHLQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1c4ccc2ccccc2c34
- Standard InChI
- InChI=1S/C17H10O/c18-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)17/h1-10H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3-c4ccccc4[CH]c23
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
- 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
- 230.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.76
- 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 · 479-79-8