Molecule card · MolClass #16182

1185840

1185840: 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: 16182
InChIKey: CMUPHMITGIOPCF-UHFFFAOYSA-N
Canonical SMILES: O=C3CC1c5ccccc5(C(=O)c2c1c(ccc2Br)N3C4CCCCC4)
Standard InChI: InChI=1S/C22H18BrNO2/c23-17-10-11-18-20-16(12-19(25)24(18)13-6-2-1-3-7-13)14-8-4-5-9-15(14)22(26)21(17)20/h4-5,8-13H,1-3,6-7H2
Stored Murcko scaffold: c1ccc2c(c1)cc3cccc4c3c2=C[CH]N4C5CCCCC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.922; 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 · 1185840