Molecule card · MolClass #24433
5895-0010
5895-0010: 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
- Imported compound names
- 5895-0010Compound aggregation · compound_name
- MolClass ID
- 24433
- InChIKey
- GUVWKXLQBOLHOI-ZROIWOOFSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=C3C(=O)ON=C3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C16H10ClNO3/c17-12-5-3-11(4-6-12)15-14(16(20)21-18-15)9-10-1-7-13(19)8-2-10/h1-9,19H/b14-9-
- Stored Murcko scaffold
- N=1O[CH]C(=Cc2ccccc2)C1c3ccccc3
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.
- RF 00973#81153
- O=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl#151822
- Clc1ccc(cc1)C=c1c(=O)onc1c1ccccc1#154263
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.385
- 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.
Compound aggregation
Dataset #16 · 5895-0010