Molecule card · MolClass #18507

2062078

2062078: 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: 18507
InChIKey: DQSYRUOYYDQQQK-UHFFFAOYSA-N
Canonical SMILES: CC3Nc1ccccc1N(CC(=O)Nc2cc(cc(c2)Cl)Cl)C3(=O)
Standard InChI: InChI=1S/C17H13Cl2N3O2/c1-10-17(24)22(15-5-3-2-4-14(15)20-10)9-16(23)21-13-7-11(18)6-12(19)8-13/h2-8H,9H2,1H3,(H,21,23)
Stored Murcko scaffold: N1=C[CH]N(c2ccccc12)C[CH]Nc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.924; 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 · 2062078