Molecule card · MolClass #18520

1391846

1391846: 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: 18520
InChIKey: RSCJZQSUGBIMQY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4=C(C)NC(=O)NC4(c2cn(nc2(c1ccc(cc1)Cl))c3ccccc3)
Standard InChI: InChI=1S/C23H21ClN4O3/c1-3-31-22(29)19-14(2)25-23(30)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,30)
Stored Murcko scaffold: n1c(-c2ccccc2)c(cn1-c3ccccc3)C4C=CN[CH]N4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.892 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.363; 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 · 1391846