Molecule card · MolClass #17653

1619977

1619977: 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: 17653
InChIKey: LANNMDGUZSJMAK-UHFFFAOYSA-N
Canonical SMILES: N#CC4=C(N)OC=1CCCC(=O)C=1C34(C(=O)Nc2ccc(cc23)Br)
Standard InChI: InChI=1S/C17H12BrN3O3/c18-8-4-5-11-9(6-8)17(16(23)21-11)10(7-19)15(20)24-13-3-1-2-12(22)14(13)17/h4-6H,1-3,20H2,(H,21,23)
Stored Murcko scaffold: O1C=CC2([CH]Nc3ccccc32)C=4[CH]CCCC14

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.

860188#30290
7973960#39995
7972617#41804

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.2 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.548; 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 · 1619977