Molecule card · MolClass #11540

1952270

1952270: 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

MolClass ID: 11540
InChIKey: VJZACSOEGPFRNF-SOFGYWHQSA-N
Canonical SMILES: COCc2oc1c(C=CC(=O)OC)c(ccc1c2(C(=O)OC))OC
Standard InChI: InChI=1S/C17H18O7/c1-20-9-13-15(17(19)23-4)11-5-7-12(21-2)10(16(11)24-13)6-8-14(18)22-3/h5-8H,9H2,1-4H3/b8-6+
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
2891597#10509
1918649#13224
1437437#13234
1985938#17260
1952382#17354
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125
4258118#33592

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.115; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952270