Molecule card · MolClass #18199
1595165
1595165: 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
- 18199
- InChIKey
- FFNBEIDXFJONNK-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(NC(=O)C1CC1)c3NCCCc23
- Standard InChI
- InChI=1S/C14H14N2O2/c1-18-12-7-6-11(16-14(17)9-4-5-9)13-10(12)3-2-8-15-13/h2-3,6-9H,4-5H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]C3CC3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.5
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1595165