Structure of molecule 1339

Molecule card · MolClass #1339

Nafcillin sodium salt monohydrate

Nafcillin sodium salt monohydrate: 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
Nafcillin sodium salt monohydrateFlucanozole Synergizer · compound_name
11532894Mitochondrial Fusion · compound_name
MolClass ID
1339
InChIKey
GPXLMGHLHQJAGZ-JTDSTZFVSA-M
Canonical SMILES
CCOc4ccc1ccccc1c4(C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)SC23)
Standard InChI
InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1
Stored Murcko scaffold
S1CCN2[CH]C(N[CH]c3cccc4ccccc43)C12

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
124.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.469 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.803
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 · Nafcillin sodium salt monohydrate

  • Mitochondrial Fusion

    Dataset #19 · 11532894