Structure of molecule 29783

Molecule card · MolClass #29783

17508712

17508712: 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
17508712Antifungal Pump Inhibitors · compound_name
17508712Mitochondrial Fusion · compound_name
MolClass ID
29783
InChIKey
FOKMHRZFGGDAQO-UHFFFAOYSA-N
Canonical SMILES
C=CCNC(=O)c4cc2c(N=C1C=CC(C)=CN1C2(=O))nc4(NCC3CCCO3)
Standard InChI
InChI=1S/C21H23N5O3/c1-3-8-22-20(27)15-10-16-19(25-18(15)23-11-14-5-4-9-29-14)24-17-7-6-13(2)12-26(17)21(16)28/h3,6-7,10,12,14H,1,4-5,8-9,11H2,2H3,(H,22,27)(H,23,25)
Stored Murcko scaffold
n1c2N=C3C=CC=CN3[CH]c2ccc1NCC4OCCC4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
95.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.44 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.085
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 · 17508712

  • Mitochondrial Fusion

    Dataset #19 · 17508712