Molecule card · MolClass #12018

3076760

3076760: 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: 12018
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Canonical SMILES: COc1cc(O)c2c(c1)OC(=O)c3c4cc(O)c(O)cc4(oc23)
Standard InChI: InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
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
1951965#11445
1951972#11556
1951970#11558
1364812#11559
1951967#11566
46501170#28333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.026; 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.

BetaCell Transdifferentiation
Dataset #11 · 3076760