Molecule card · MolClass #29715

17509510

17509510: 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: 17509510Antifungal Pump Inhibitors · compound_name
17509510Mitochondrial Fusion · compound_name
MolClass ID: 29715
InChIKey: SJMVOPDTCFVHTR-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)CCC(=O)NNc2nc1ccccc1c3nc(C)nn23
Standard InChI: InChI=1S/C17H21N7O2/c1-10(2)18-14(25)8-9-15(26)21-22-17-20-13-7-5-4-6-12(13)16-19-11(3)23-24(16)17/h4-7,10H,8-9H2,1-3H3,(H,18,25)(H,20,22)(H,21,26)
Stored Murcko scaffold: n1cnn2cnc3ccccc3c12

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.

4242234#30368
4261765#31523
24806429#33151
17509623#39409
24813710#44455
24813166#44954
24813168#47735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.988; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17509510
Mitochondrial Fusion
Dataset #19 · 17509510