Structure of molecule 35148

Molecule card · MolClass #35148

17415012

17415012: 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
17415012Antifungal Pump Inhibitors · compound_name
17415012Mitochondrial Fusion · compound_name
MolClass ID
35148
InChIKey
DKASVHITOBKZRI-ATVHPVEESA-N
Canonical SMILES
CCC(C)N4C(=O)C(=Cc1cc2CCCN3CCCc(c1)c23)C(=O)NC4=S
Standard InChI
InChI=1S/C21H25N3O2S/c1-3-13(2)24-20(26)17(19(25)22-21(24)27)12-14-10-15-6-4-8-23-9-5-7-16(11-14)18(15)23/h10-13H,3-9H2,1-2H3,(H,22,25,27)/b17-12-
Stored Murcko scaffold
[N]1[CH]N[CH]C([CH]1)=Cc2cc3c4c(c2)CCCN4CCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.509 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.063
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 · 17415012

  • Mitochondrial Fusion

    Dataset #19 · 17415012