Molecule card · MolClass #9250

Teniposide

Teniposide: 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: TeniposideBlood Brain Barrier · compound_name
MolClass ID: 9250
InChIKey: HFNGFXBXLSRAKX-LZBRCCHTSA-N
Canonical SMILES: COc1cc(cc(O)c1(O))C7c2cc8OCOc8(cc2C(OC3OC4COC(OC4(C(O)C3(O)))c5cccs5)C6COC(=O)C67)
Standard InChI: InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20-,22-,23-,25-,26-,27-,28-,30-,31+/m0/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OC7COC(OC7CC6)c8sccc8)C2C1

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.

NOCAS_M6#3498
29767-20-2#8999

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 642.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.437; 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 · Teniposide