Structure of molecule 27017

Molecule card · MolClass #27017

24818479

24818479: 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
24818479Antifungal Pump Inhibitors · compound_name
24818479Mitochondrial Fusion · compound_name
MolClass ID
27017
InChIKey
MMQGAWZREWARCC-QWFMPGPPSA-N
Canonical SMILES
CC(=O)Oc1ccccc1C2CC3(C)(CC(=O)NC3(N2(C(C)=O)))
Standard InChI
InChI=1S/C17H20N2O4/c1-10(20)19-13(8-17(3)9-15(22)18-16(17)19)12-6-4-5-7-14(12)23-11(2)21/h4-7,13,16H,8-9H2,1-3H3,(H,18,22)/t13?,16?,17-/m1/s1
Stored Murcko scaffold
[N]1C(c2ccccc2)CC3C[CH]NC13

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.948
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 · 24818479

  • Mitochondrial Fusion

    Dataset #19 · 24818479