Molecule card · MolClass #15286
1978002
1978002: 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
- 15286
- InChIKey
- CLVOTLJNGBSJJK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)CN2CNc1ccccc1C2(=O))NC3CNc4ccccc4(C3)
- Standard InChI
- InChI=1S/C21H17N5O3/c27-19(25-15-9-14-5-1-3-7-17(14)22-10-15)11-23-20(28)12-26-13-24-18-8-4-2-6-16(18)21(26)29/h1-10,13H,11-12H2,(H,23,28)(H,25,27)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)N[CH]CN[CH]CN3C=Nc4ccccc4[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.429
- 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 · 1978002