Molecule card · MolClass #15883

1565095

1565095: 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: 15883
InChIKey: RYHHLDNNRPQMFE-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)C3C(N=C1c4ccccc4(C(O)=C1C3(c2cc(ccc2Cl)Cl)))N(C)C5(=O)
Standard InChI: InChI=1S/C22H15Cl2N3O3/c1-26-20-17(21(29)27(2)22(26)30)15(13-9-10(23)7-8-14(13)24)16-18(25-20)11-5-3-4-6-12(11)19(16)28/h3-9,15,28H,1-2H3
Stored Murcko scaffold: N=1C=2N[CH]N[CH]C2C(c3ccccc3)C4=Cc5ccccc5C14

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.

1311205#16416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.434; 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 · 1565095