Structure of molecule 13778

Molecule card · MolClass #13778

1952482

1952482: 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
13778
InChIKey
AXSVTMMXSKZDGL-KYRAABJZSA-N
Canonical SMILES
N#CC56(CC2C(=CCC1C(=O)N(C(=O)C12)c3ccccc3)C(c4ccc(F)c(c4)Br)C6(C#N)(C(=O)C(=C(C5(=O))Cl)Cl))
Standard InChI
InChI=1S/C30H17BrCl2FN3O4/c31-19-10-14(6-9-20(19)34)22-16-7-8-17-21(28(41)37(27(17)40)15-4-2-1-3-5-15)18(16)11-29(12-35)25(38)23(32)24(33)26(39)30(22,29)13-36/h1-7,9-10,17-18,21-22H,8,11H2/t17-,18+,21-,22-,29+,30+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3CC=C4C(c5ccccc5)C6[CH]C=C[CH]C6CC4C3[CH]2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
119.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
653.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.376
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 · 1952482