Molecule card · MolClass #9251

Vancomycin

Vancomycin: 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: VancomycinBlood Brain Barrier · compound_name
MolClass ID: 9251
InChIKey: MYPYJXKWCTUITO-RBTVVTRKSA-N
Canonical SMILES: CNC(CC(C)C)C(=O)NC2C(=O)NC(CC(N)=O)C(=O)NC7c5cc(Oc1ccc(cc1Cl)C2(O))c(OC4OC(CO)C(O)C(O)C4(OC3CC(C)(N)C(O)C(C)O3))c(c5)Oc6ccc(cc6Cl)C(O)C9NC(=O)C(NC7(=O))c8ccc(O)c(c8)c%10c(O)cc(O)cc%10(C(NC9(=O))C(O)=O)
Standard InChI: InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44+,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2)CC[CH]NC[CH]NC3[CH]NC4[CH]NC([CH]NCc5ccccc5-c6cccc4c6)Cc7ccc(Oc8cc3cc1c8OC9OCCCC9OC%10OCCCC%10)cc7

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: 30; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 19; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 530.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1449.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.898; 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.

Blood Brain Barrier
Dataset #7 · Vancomycin