Structure of molecule 13904

Molecule card · MolClass #13904

2065833

2065833: 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
13904
InChIKey
WKVMXJQJQTZIAM-QKUPMJNASA-N
Canonical SMILES
CCCCOc8ccc(C#Cc1ccc2NC(=O)C7(c2(c1))(C(C(=O)N(C)OC)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO)))cc8
Standard InChI
InChI=1S/C49H47N3O8/c1-4-5-29-58-37-23-18-32(19-24-37)16-17-33-20-27-40-39(31-33)49(48(56)50-40)41(46(54)51(2)57-3)43-47(55)60-44(35-14-10-7-11-15-35)42(34-12-8-6-9-13-34)52(43)45(49)36-21-25-38(26-22-36)59-30-28-53/h6-15,18-27,31,41-45,53H,4-5,28-30H2,1-3H3,(H,50,56)/t41-,42-,43-,44+,45+,49-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2N[CH]C3(c2c1)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C3c7ccccc7)c8ccccc8

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
126.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
805.915 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.861
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 · 2065833