Molecule card · MolClass #11445

1951965

1951965: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11445
InChIKey: RBWMEEPBQNAFSK-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c3c(c1)OC(=O)c2c4ccccc4(oc23)
Standard InChI: InChI=1S/C17H12O5/c1-19-9-7-12(20-2)15-13(8-9)22-17(18)14-10-5-3-4-6-11(10)21-16(14)15/h3-8H,1-2H3
Stored Murcko scaffold: O1[CH]c2c(oc3ccccc32)-c4ccccc14

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.

479-13-0#5414
1951976#11397
1951972#11556
1951970#11558
1364812#11559
1951967#11566
3076760#12018
46501170#28333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.405; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1951965