Molecule card · MolClass #14825
1986640
1986640: 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
- 14825
- InChIKey
- BBRIHPVBNPFNCG-UHFFFAOYSA-N
- Canonical SMILES
- CC3Cn2c(nc1c2(C(=O)N(C)C(=O)N1(C)))N3(CCO)
- Standard InChI
- InChI=1S/C12H15N5O3/c1-7-6-17-8-9(13-11(17)16(7)4-5-18)14(2)12(20)15(3)10(8)19/h6,18H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1c2N[CH]N[CH]c2n3cc[nH]c13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.732
- 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 · 1986640