Structure of molecule 27277

Molecule card · MolClass #27277

49646845

49646845: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
49646845Antifungal Pump Inhibitors · compound_name
MolClass ID
27277
InChIKey
MKLSGYFZQOELAG-GCLPMJKTSA-N
Canonical SMILES
CCC(C)C(NC(=O)CCCNC(=O)CCC(=O)OC1OC4OC2(C)(CCC3C(C)CCC(C1(C))C34(OO2)))C(=O)O
Standard InChI
InChI=1S/C29H46N2O10/c1-6-16(2)24(25(35)36)31-22(33)8-7-15-30-21(32)11-12-23(34)37-26-18(4)20-10-9-17(3)19-13-14-28(5)39-27(38-26)29(19,20)41-40-28/h16-20,24,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t16?,17-,18?,19+,20?,24?,26?,27+,28?,29?/m1/s1
Stored Murcko scaffold
O1OC23C4OCCC3CCCC2CCC1O4

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
158.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
582.684 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.369
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 49646845