Molecule card · MolClass #1215

LOPAC 00776

LOPAC 00776: 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

Imported compound names: Cefazolin sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1215
InChIKey: MLYYVTUWGNIJIB-UHFFFAOYSA-M
Canonical SMILES: [H]C34(C(NC(=O)Cn1cnnn1)C(=O)N4(C(C(=O)[O-])=C(CSc2nnc(C)s2)CS3))
Standard InChI: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1
Stored Murcko scaffold: n1ncn(n1)C[CH]NC2[CH]N3C=C(CSc4nncs4)CSC32

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.

Cefazolin sodium salt#1789
103510684#25480
[Na+].[O-]C(=O)C1N2C(SCC=1CSc1sc(C)nn1)C(NC(=O)Cn1cnnn1)C2=O#153911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 237.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.202; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1261