Structure of molecule 25654

Molecule card · MolClass #25654

49647019

49647019: 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
49647019Antifungal Pump Inhibitors · compound_name
MolClass ID
25654
InChIKey
XVPBINOPNYFXID-LHDUFFHYSA-N
Canonical SMILES
O=C1CCCC2C3CCC[N+]4([O-])(CCCC(CN12)C34)
Standard InChI
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1
Stored Murcko scaffold
[CH]1N2CC3CCC[NH+]4CCCC(C2CCC1)C34

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
43.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
264.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.7
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 · 49647019