Structure of molecule 28207

Molecule card · MolClass #28207

17411034

17411034: 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
17411034Antifungal Pump Inhibitors · compound_name
17411034Mitochondrial Fusion · compound_name
MolClass ID
28207
InChIKey
QDHMLNRGGFJWOZ-VCHYOVAHSA-N
Canonical SMILES
Cc3ccc(N=Cc1c2ccccc2(c(O)s1))c(C)c3
Standard InChI
InChI=1S/C17H15NOS/c1-11-7-8-15(12(2)9-11)18-10-16-13-5-3-4-6-14(13)17(19)20-16/h3-10,19H,1-2H3/b18-10+
Stored Murcko scaffold
N(=Cc1scc2ccccc12)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
60.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.355
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 · 17411034

  • Mitochondrial Fusion

    Dataset #19 · 17411034