Structure of molecule 29673

Molecule card · MolClass #29673

7968993

7968993: 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
7968993Antifungal Pump Inhibitors · compound_name
7968993Mitochondrial Fusion · compound_name
MolClass ID
29673
InChIKey
HUXAMDAZIHTPMC-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc4OC(=O)c2cnn(CC(=O)NCCc1ccsc1)c2c4(c3)
Standard InChI
InChI=1S/C19H17N3O3S/c1-12-2-3-16-14(8-12)18-15(19(24)25-16)9-21-22(18)10-17(23)20-6-4-13-5-7-26-11-13/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,20,23)
Stored Murcko scaffold
n1cc2[CH]Oc3ccccc3-c2n1C[CH]NCCc4cscc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
101.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.976
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 · 7968993

  • Mitochondrial Fusion

    Dataset #19 · 7968993