Structure of molecule 31852

Molecule card · MolClass #31852

864433

864433: 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
864433Antifungal Pump Inhibitors · compound_name
864433Mitochondrial Fusion · compound_name
MolClass ID
31852
InChIKey
ITSDVDCVLDDEEE-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(O)c1)c3nc(N)nc(C)c3(Oc2ccccc2Br)
Standard InChI
InChI=1S/C18H16BrN3O3/c1-10-17(25-15-6-4-3-5-13(15)19)16(22-18(20)21-10)12-8-7-11(24-2)9-14(12)23/h3-9,23H,1-2H3,(H2,20,21,22)
Stored Murcko scaffold
n1cnc(c(Oc2ccccc2)c1)-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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
90.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.242 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.772
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 · 864433

  • Mitochondrial Fusion

    Dataset #19 · 864433