Structure of molecule 25469

Molecule card · MolClass #25469

103175236

103175236: 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
103175236Liver Toxcicity · compound_name
49648620Antifungal Pump Inhibitors · compound_name
MolClass ID
25469
InChIKey
MQTOSJVFKKJCRP-BICOPXKESA-N
Canonical SMILES
CCC3OC(=O)C(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(OC2OC(C)CC(C2(O))N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C3(C)(O)
Standard InChI
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
Stored Murcko scaffold
O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCCCNCCCC1

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
180.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
748.986 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.888
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.

  • Liver Toxcicity

    Dataset #17 · 103175236

  • Antifungal Pump Inhibitors

    Dataset #18 · 49648620