Molecule card · MolClass #1648

Ambroxol hydrochloride

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Ambroxol hydrochlorideFlucanozole Synergizer · compound_name
103399308Liver Toxcicity · compound_name
56320698Antifungal Pump Inhibitors · compound_name
MolClass ID: 1648
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Canonical SMILES: Nc2c(CNC1CCC(O)CC1)cc(cc2Br)Br
Standard InChI: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-
Stored Murcko scaffold: c1ccc(cc1)CNC2CCCCC2

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.

1952120#11466
Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1#155359
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl#155896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.102 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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.

Flucanozole Synergizer
Dataset #3 · Ambroxol hydrochloride
Liver Toxcicity
Dataset #17 · 103399308
Antifungal Pump Inhibitors
Dataset #18 · 56320698