Molecule card · MolClass #15151

3117844

3117844: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15151
InChIKey: DTQRNIAVHDQBTH-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)C4C=5C(=O)CCCC=5(Nc3nn(c2ccccc2)c(O)c34)
Standard InChI: InChI=1S/C24H23N3O2/c1-2-15-11-13-16(14-12-15)20-21-18(9-6-10-19(21)28)25-23-22(20)24(29)27(26-23)17-7-4-3-5-8-17/h3-5,7-8,11-14,20,29H,2,6,9-10H2,1H3,(H,25,26)
Stored Murcko scaffold: n1c2NC3=C([CH]CCC3)C(c4ccccc4)c2cn1-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.269; 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 · 3117844