Structure of molecule 9691

Molecule card · MolClass #9691

10255

10255: 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
10255P.falciparum Sensitivity · compound_name
47193868Antifungal Pump Inhibitors · compound_name
MolClass ID
9691
InChIKey
VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Canonical SMILES
CC(=C)C1CNC(C(O)=O)C1(CC(O)=O)
Standard InChI
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
Stored Murcko scaffold
N1CCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
86.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
213.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.213
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • P.falciparum Sensitivity

    Dataset #8 · 10255

  • Antifungal Pump Inhibitors

    Dataset #18 · 47193868