Structure of molecule 33897

Molecule card · MolClass #33897

14727557

14727557: 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
14727557Antifungal Pump Inhibitors · compound_name
14727557Mitochondrial Fusion · compound_name
MolClass ID
33897
InChIKey
KVUMLIVRLQVRNW-UHFFFAOYSA-N
Canonical SMILES
CCCCSc3nc1c(O)nnc(O)c1n3(Cc2ccccc2)
Standard InChI
InChI=1S/C16H18N4O2S/c1-2-3-9-23-16-17-12-13(15(22)19-18-14(12)21)20(16)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,18,21)(H,19,22)
Stored Murcko scaffold
n1ncc2c(ncn2Cc3ccccc3)c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
109.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.93
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 · 14727557

  • Mitochondrial Fusion

    Dataset #19 · 14727557