Structure of molecule 32855

Molecule card · MolClass #32855

26659037

26659037: 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
26659037Antifungal Pump Inhibitors · compound_name
MolClass ID
32855
InChIKey
VPLAOHISIALBSP-VKAVYKQESA-N
Canonical SMILES
O=C4NC(=O)N(C1CCCCC1)C(=O)C4(=CNN3CCCCC3(c2cccnc2))
Standard InChI
InChI=1S/C21H27N5O3/c27-19-17(20(28)26(21(29)24-19)16-8-2-1-3-9-16)14-23-25-12-5-4-10-18(25)15-7-6-11-22-13-15/h6-7,11,13-14,16,18,23H,1-5,8-10,12H2,(H,24,27,29)/b17-14-
Stored Murcko scaffold
n1cccc(c1)C2N(NC=C3[CH]N[CH]N([CH]3)C4CCCCC4)CCCC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
94.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.992
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 · 26659037