Molecule card · MolClass #29136

24812862

24812862: 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: 24812862Antifungal Pump Inhibitors · compound_name
24812862Mitochondrial Fusion · compound_name
MolClass ID: 29136
InChIKey: RRMVPQWUSMEHNS-UHFFFAOYSA-N
Canonical SMILES: CCCCS(=O)(=O)N1CCN(CC1)C(=N)N[N+](=O)[O-]
Standard InChI: InChI=1S/C9H19N5O4S/c1-2-3-8-19(17,18)13-6-4-12(5-7-13)9(10)11-14(15)16/h2-8H2,1H3,(H2,10,11)
Stored Murcko scaffold: N1CCNCC1

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.

LOPAC 00340#276
140-31-8#2817
55380-34-2#3061
16339-07-4#3097
110-85-0#3622
140-79-4#3704
103-76-4#5107
55556-88-2#5481
106-58-1#6306
109-01-3#6780
5632-47-3#6853
55556-94-0#6925
7209-38-3#7372
861004#25846
847984#39141
857762#47583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.055; 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 · 24812862
Mitochondrial Fusion
Dataset #19 · 24812862