Molecule card · MolClass #14054

3186457

3186457: 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: 14054
InChIKey: IKQCOTFUMHTULF-VAVYLYDRSA-N
Canonical SMILES: CCCN2C(=O)C3(CCC(=O)OC(C)(C)C)(N=C(OC3(c1ccccc12))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C29H36N2O6/c1-5-17-31-23-10-7-6-9-22(23)25-29(27(31)34,16-15-24(33)37-28(2,3)4)30-26(36-25)20-11-13-21(14-12-20)35-19-8-18-32/h6-7,9-14,25,32H,5,8,15-19H2,1-4H3/t25-,29-/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
3068062#14055
3068072#14068
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.447; 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 · 3186457