Molecule card · MolClass #25478

103594731

103594731: 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: 103594731Liver Toxcicity · compound_name
56463651Antifungal Pump Inhibitors · compound_name
MolClass ID: 25478
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Canonical SMILES: COC4(NC(=O)C1SC(=C(C(N)=O)C(=O)O)S1)(C(=O)N3C(C(=O)O)=C(CSc2nnnn2(C))CSC34)
Standard InChI: InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]C4S[CH]S4)C3SC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 321.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.477; 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.

Liver Toxcicity
Dataset #17 · 103594731
Antifungal Pump Inhibitors
Dataset #18 · 56463651