Molecule card · MolClass #14897

1067

1067: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14897
InChIKey: SNBUBQHDYVFSQF-WUJWULDRSA-N
Canonical SMILES: COC3(NC(=O)CSCC#N)(C(=O)N2C(C(=O)O)=C(CSc1nnnn1(C))CSC23)
Standard InChI: InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13?,15-/m0/s1
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]CC3SC2

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 00786#223
Cefmetazole sodium salt#1301
84305-41-9#2662
[Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)CSCC#N)(OC)C2=O#153916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 239.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.504; 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.

Auto-fluorescence Prediction
Dataset #13 · 1067