Molecule card · MolClass #1336

Spectinomycin dihydrochloride

Spectinomycin dihydrochloride: 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: Spectinomycin dihydrochlorideFlucanozole Synergizer · compound_name
49647611Antifungal Pump Inhibitors · compound_name
MolClass ID: 1336
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
Canonical SMILES: CNC1C(O)C(NC)C2OC3(O)(C(=O)CC(C)OC3(OC2(C1(O))))
Standard InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Stored Murcko scaffold: O1CC[CH]C2OC3CCCCC3OC12

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.

Cl.Cl.CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O#155040

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.913; 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.

Flucanozole Synergizer
Dataset #3 · Spectinomycin dihydrochloride
Antifungal Pump Inhibitors
Dataset #18 · 49647611