Structure of molecule 13972

Molecule card · MolClass #13972

3068520

3068520: 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
13972
InChIKey
GVCORLQDBGAANB-PDDLMNHVSA-N
Canonical SMILES
C=CCN2Cc1ccccc1C3OC(=NC3(CCC(=O)OC(C)(C)C)(C2(=O)))c4ccc(cc4)OCCCO
Standard InChI
InChI=1S/C30H36N2O6/c1-5-17-32-20-22-9-6-7-10-24(22)26-30(28(32)35,16-15-25(34)38-29(2,3)4)31-27(37-26)21-11-13-23(14-12-21)36-19-8-18-33/h5-7,9-14,26,33H,1,8,15-20H2,2-4H3/t26-,30-/m1/s1
Stored Murcko scaffold
[N]1[CH]C2N=C(OC2c3ccccc3C1)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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.618 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.425
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 · 3068520