Molecule card · MolClass #18377
3028167
3028167: 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
- 18377
- InChIKey
- LLYIDARIVOIETE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C3CCC4Nc2ccccc2C(=O)N4(C3)
- Standard InChI
- InChI=1S/C20H15N3O2/c24-19(21-12-14-6-2-1-3-7-14)15-10-11-18-22-17-9-5-4-8-16(17)20(25)23(18)13-15/h1-11,13H,12H2,(H,21,24)
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=C(C=CC13)[CH]NCc4ccccc4
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
- 5
- 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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.487
- 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 · 3028167