Structure of molecule 1533

Molecule card · MolClass #1533

Tubocurarine chloride pentahydrate (+)

Tubocurarine chloride pentahydrate (+): 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
Tubocurarine chloride pentahydrate (+)Flucanozole Synergizer · compound_name
56463057Antifungal Pump Inhibitors · compound_name
MolClass ID
1533
InChIKey
MZTXBESCVZFFQE-URLMMPGGSA-O
Canonical SMILES
COc3cc4CC[N+](C)(C)C5Cc1ccc(O)c(c1)Oc7cc6c(CCN(C)C6(Cc2cccc(c2)Oc(c3(O))c45))cc7(OC)
Standard InChI
InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(42-4)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-37-35-25(20-34(43-5)36(37)41)12-14-39(2,3)29(35)17-23-9-10-30(40)31(18-23)45-33/h6-10,15,18-21,28-29H,11-14,16-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
Stored Murcko scaffold
O1c2cccc(c2)CC3c4c(Oc5cccc(c5)CC6NCCc7ccc1cc76)cccc4CC[NH2+]3

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
3
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
80.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
609.733 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.657
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 · Tubocurarine chloride pentahydrate (+)

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463057