Structure of molecule 31940

Molecule card · MolClass #31940

17407114

17407114: 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
17407114Antifungal Pump Inhibitors · compound_name
17407114Mitochondrial Fusion · compound_name
MolClass ID
31940
InChIKey
FYFGMSMMCSNIJQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)C4ON(C(c2ccc(cc2)[N+](=O)[O-])C4(C3(=O)))C5C(C)(C)N(C)C(=S)S5
Standard InChI
InChI=1S/C24H24N4O6S2/c1-24(2)22(36-23(35)25(24)3)27-18(13-5-7-15(8-6-13)28(31)32)17-19(34-27)21(30)26(20(17)29)14-9-11-16(33-4)12-10-14/h5-12,17-19,22H,1-4H3
Stored Murcko scaffold
[N]1[CH]SC(N2OC3[CH]N([CH]C3C2c4ccccc4)c5ccccc5)C1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
162.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
528.604 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.016
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 · 17407114

  • Mitochondrial Fusion

    Dataset #19 · 17407114