Molecule card · MolClass #18175

1282412

1282412: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18175
InChIKey: MFOAIXGCTMJEGU-UHFFFAOYSA-N
Canonical SMILES: Nc1nonc1c2noc(n2)c4cccc(COc3ccc(cc3Cl)Cl)c4
Standard InChI: InChI=1S/C17H11Cl2N5O3/c18-11-4-5-13(12(19)7-11)25-8-9-2-1-3-10(6-9)17-21-16(24-26-17)14-15(20)23-27-22-14/h1-7H,8H2,(H2,20,23)
Stored Murcko scaffold: n1onc(c1)-c2noc(n2)-c3cccc(c3)COc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.207 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.471; 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 · 1282412