Structure of molecule 1742

Molecule card · MolClass #1742

Naloxone hydrochloride

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Naloxone hydrochlorideFlucanozole Synergizer · compound_name
103170037Liver Toxcicity · compound_name
MolClass ID
1742
InChIKey
UZHSEJADLWPNLE-GRGSLBFTSA-N
Canonical SMILES
C=CCN1CCC35(C2Oc4c(O)ccc(CC1C3(O)(CCC2(=O)))c45)
Standard InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
Stored Murcko scaffold
O1c2cccc3c2C45CCNC(C3)C5CC[CH]C14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.306
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 · Naloxone hydrochloride

  • Liver Toxcicity

    Dataset #17 · 103170037