Molecule card · MolClass #27786

17401601

17401601: 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: 17401601Antifungal Pump Inhibitors · compound_name
17401601Mitochondrial Fusion · compound_name
MolClass ID: 27786
InChIKey: MZCNIZVDJPVIRD-YIYNWQHESA-N
Canonical SMILES: N#Cc2c1CCCCc1sc2N5C(=O)C6C(CC(N)=O)NC4(C(=O)Nc3ccc(cc34)Cl)C6(C5(=O))
Standard InChI: InChI=1S/C24H20ClN5O4S/c25-10-5-6-14-13(7-10)24(23(34)28-14)19-18(15(29-24)8-17(27)31)20(32)30(21(19)33)22-12(9-26)11-3-1-2-4-16(11)35-22/h5-7,15,18-19,29H,1-4,8H2,(H2,27,31)(H,28,34)/t15?,18-,19+,24?/m1/s1
Stored Murcko scaffold: s1c(cc2c1CCCC2)N3[CH]C4CNC5([CH]Nc6ccccc65)C4[CH]3

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.

14742662#36476
865128#37738

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.967 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.268; 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 · 17401601
Mitochondrial Fusion
Dataset #19 · 17401601