Molecule card · MolClass #9199

Plicamycin

Plicamycin: 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: PlicamycinBlood Brain Barrier · compound_name
MolClass ID: 9199
InChIKey: CFCUWKMKBJTWLW-UYYYAUMZSA-N
Canonical SMILES: COC(C(=O)C(O)C(C)O)C8Cc4cc3cc(OC2CC(OC1CC(O)C(O)C(C)O1)C(O)C(C)O2)c(C)c(O)c3c(O)c4C(=O)C8(OC7CC(OC6CC(OC5CC(C)(O)C(O)C(C)O5)C(O)C(C)O6)C(O)C(C)O7)
Standard InChI: InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36?,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1
Stored Murcko scaffold: O(c1ccc2cc3[CH]C(OC4OCCC(OC5OCCC(OC6OCCCC6)C5)C4)CCc3cc2c1)C7OCCC(OC8OCCCC8)C7

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.

7059-24-7#7051
7059-24-7#8954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 23; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 358.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1085.147 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.039; 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.

Blood Brain Barrier
Dataset #7 · Plicamycin