Molecule card · MolClass #17501

2063798

2063798: 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: 17501
InChIKey: NJMBPUJWFHQGRF-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C12(CCCC(CCC1)(C2)CBr)
Standard InChI: InChI=1S/C11H17BrO2/c12-8-10-3-1-5-11(7-10,9(13)14)6-2-4-10/h1-8H2,(H,13,14)
Stored Murcko scaffold: C1CC2CCCC(C1)C2

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.

LOPAC 00390#531
24827395#27839
[BrH-].[BrH-].C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C2)C1#153767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.155 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.213; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2063798