Structure of molecule 29605

Molecule card · MolClass #29605

17514602

17514602: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17514602Antifungal Pump Inhibitors · compound_name
MolClass ID
29605
InChIKey
FRNSVUYIRKUTPF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)c4c[n+](c2ccc(cc2)Br)c3n4(CCS3)
Standard InChI
InChI=1S/C18H16BrN2OS/c1-22-16-8-2-13(3-9-16)17-12-21(18-20(17)10-11-23-18)15-6-4-14(19)5-7-15/h2-9,12H,10-11H2,1H3/q+1
Stored Murcko scaffold
S1c2n(c(c[n+]2-c3ccccc3)-c4ccccc4)CC1

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
43.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.303 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.099
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 · 17514602