Structure of molecule 35380

Molecule card · MolClass #35380

7967771

7967771: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
7967771Antifungal Pump Inhibitors · compound_name
7967771Mitochondrial Fusion · compound_name
MolClass ID
35380
InChIKey
LLLKMEHFVJSICA-UHFFFAOYSA-N
Canonical SMILES
CCCc1nc(c3c(n1)N(c2ccccc2)C(=S)S3)N4CCN(C)CC4
Standard InChI
InChI=1S/C19H23N5S2/c1-3-7-15-20-17(23-12-10-22(2)11-13-23)16-18(21-15)24(19(25)26-16)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3
Stored Murcko scaffold
n1cnc(c2S[CH]N(c3ccccc3)c12)N4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.552 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.257
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 · 7967771

  • Mitochondrial Fusion

    Dataset #19 · 7967771