Molecule card · MolClass #14068

3068072

3068072: 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: 14068
InChIKey: ZGPVRZGYHBGPLV-YIXXDRMTSA-N
Canonical SMILES: CN2C(=O)C3(CCC(=O)OC(C)(C)C)(N=C(OC3(c1ccccc12))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C27H32N2O6/c1-26(2,3)35-22(31)14-15-27-23(20-8-5-6-9-21(20)29(4)25(27)32)34-24(28-27)18-10-12-19(13-11-18)33-17-7-16-30/h5-6,8-13,23,30H,7,14-17H2,1-4H3/t23-,27-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2N=C(OC2c3ccccc13)c4ccccc4

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.

3187289#13931
3187290#13933
3187373#13949
3186316#14019
3186441#14041
3186455#14051
3186456#14052
3186457#14054
3068062#14055
3186518#14069
3068117#14083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.666; 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.

Auto-fluorescence Prediction
Dataset #13 · 3068072