Structure of molecule 12030

Molecule card · MolClass #12030

3076498

3076498: 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
12030
InChIKey
WYZWZEOGROVVHK-JVLMNHKTSA-N
Canonical SMILES
CC2CC3OC3(C=CC=CC(=O)Cc1c(c(O)cc(O)c1Cl)C(=O)O2)
Standard InChI
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2-,5-3-
Stored Murcko scaffold
O1[CH]c2ccccc2C[CH]C=CC=CC3OC3CC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
96.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.778 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.375
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 · 3076498