Structure of molecule 30954

Molecule card · MolClass #30954

14734994

14734994: 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
14734994Antifungal Pump Inhibitors · compound_name
14734994Mitochondrial Fusion · compound_name
MolClass ID
30954
InChIKey
DLZOPWMAVKTXDW-UHFFFAOYSA-N
Canonical SMILES
COC2(NC(NN=C2(c1ccccc1))=S)(c3ccccc3)
Standard InChI
InChI=1S/C16H15N3OS/c1-20-16(13-10-6-3-7-11-13)14(18-19-15(21)17-16)12-8-4-2-5-9-12/h2-11H,1H3,(H2,17,19,21)
Stored Murcko scaffold
N=1N[CH]NC(c2ccccc2)C1c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
77.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
297.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.883
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 · 14734994

  • Mitochondrial Fusion

    Dataset #19 · 14734994