Molecule card · MolClass #29373

7965928

7965928: 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: 7965928Antifungal Pump Inhibitors · compound_name
7965928Mitochondrial Fusion · compound_name
MolClass ID: 29373
InChIKey: ACFSALJTHZUQDJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC3NC2(C(=O)N(C)c1ccccc12)C4C(=O)N(C(C)C)C(=O)C34
Standard InChI: InChI=1S/C21H27N3O3/c1-11(2)10-14-16-17(19(26)24(12(3)4)18(16)25)21(22-14)13-8-6-7-9-15(13)23(5)20(21)27/h6-9,11-12,14,16-17,22H,10H2,1-5H3
Stored Murcko scaffold: [N]1[CH]C2CNC3([CH][N]c4ccccc43)C2[CH]1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.047; 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 · 7965928
Mitochondrial Fusion
Dataset #19 · 7965928