Molecule card · MolClass #16905

1989472

1989472: 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: 16905
InChIKey: JJNMJWJUTCHPIS-XWIAVFTESA-N
Canonical SMILES: C=CC1=CCC3(C(=O)N(CBr)C(=O)C3(C1c2cc(OC)c(O)c(c2)Cl)Cl)Cl
Standard InChI: InChI=1S/C18H15BrCl3NO4/c1-3-9-4-5-17(21)15(25)23(8-19)16(26)18(17,22)13(9)10-6-11(20)14(24)12(7-10)27-2/h3-4,6-7,13,24H,1,5,8H2,2H3/t13-,17-,18+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CC=CC(c3ccccc3)C2[CH]1

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: 4; 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: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.834; 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 · 1989472