Molecule card · MolClass #1876

Cyclacillin

Cyclacillin: 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: CyclacillinFlucanozole Synergizer · compound_name
MolClass ID: 1876
InChIKey: HGBLNBBNRORJKI-WCABBAIRSA-N
Canonical SMILES: CC3(C)(C(C(=O)O)N2C(=O)C(NC(=O)C1(N)(CCCCC1))C2S3)
Standard InChI: InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1
Stored Murcko scaffold: S1CCN2[CH]C(N[CH]C3CCCCC3)C12

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.

CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(O)=O#155062

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.44; 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 · Cyclacillin