Structure of molecule 27646

Molecule card · MolClass #27646

24792001

24792001: 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
24792001Antifungal Pump Inhibitors · compound_name
24792001Mitochondrial Fusion · compound_name
MolClass ID
27646
InChIKey
MOGRDGVZYDEPBZ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(C))N2CN=C3N(C2)C(=O)CS3
Standard InChI
InChI=1S/C13H15N3OS/c1-9-3-4-11(5-10(9)2)15-7-14-13-16(8-15)12(17)6-18-13/h3-5H,6-8H2,1-2H3
Stored Murcko scaffold
N1=C2SC[CH]N2CN(c3ccccc3)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
61.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.722
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 · 24792001

  • Mitochondrial Fusion

    Dataset #19 · 24792001