Molecule card · MolClass #17851
1945529
1945529: 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
- 17851
- InChIKey
- ZISIMRXAQIECIF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(CC(C1)c2ccco2)NNC(=O)C3CCNCC3
- Standard InChI
- InChI=1S/C16H15N3O3/c20-14-9-12(15-2-1-7-22-15)8-13(10-14)18-19-16(21)11-3-5-17-6-4-11/h1-7,10,12,18H,8-9H2,(H,19,21)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NNC2=C[CH]CC(c3occc3)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.233
- 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 · 1945529