Molecule card · MolClass #11303
1014454
1014454: 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
- 11303
- InChIKey
- HTTLBYITFHMYFK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(Nc2ccccc12)c3ccccc3
- Standard InChI
- InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3ccccc3
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.
- 1780843#16966
- 43#18563
- 47202504#32938
- 47201841#32997
- COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1#151199
- Clc1cccc(c1)C1OC(=O)c2ccccc2N=1#152177
- Fc1cccc(c1)C1OC(=O)c2ccccc2N=1#152535
- COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1#152548
- Cc1cccc2N=C(OC(=O)c12)c1ccccc1#154527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.168
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1014454