Structure of molecule 1290

Molecule card · MolClass #1290

Lasalocid sodium salt

Lasalocid sodium salt: 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
Lasalocid sodium saltFlucanozole Synergizer · compound_name
49647156Antifungal Pump Inhibitors · compound_name
MolClass ID
1290
InChIKey
BBMULGJBVDDDNI-OWKLGTHSSA-M
Canonical SMILES
CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1(C(=O)[O-]))C2OC(CC)(CC2(C))C3CCC(O)(CC)C(C)O3
Standard InChI
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1
Stored Murcko scaffold
O1CCCCC1C2OC(C[CH]CCCCCc3ccccc3)CC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
136.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
589.781 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.752
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 · Lasalocid sodium salt

  • Antifungal Pump Inhibitors

    Dataset #18 · 49647156