Structure of molecule 13877

Molecule card · MolClass #13877

2065800

2065800: 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
13877
InChIKey
FMTKLMOHCVFDIJ-HTPVZYFMSA-N
Canonical SMILES
CON(C)C(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C78(C(=O)Nc6ccc(C#Cc5ccccc5(F))cc67)
Standard InChI
InChI=1S/C45H38FN3O7/c1-48(54-2)42(51)37-39-43(52)56-40(31-14-7-4-8-15-31)38(30-12-5-3-6-13-30)49(39)41(32-20-22-33(23-21-32)55-26-25-50)45(37)34-27-28(18-24-36(34)47-44(45)53)17-19-29-11-9-10-16-35(29)46/h3-16,18,20-24,27,37-41,50H,25-26H2,1-2H3,(H,47,53)/t37-,38-,39?,40+,41+,45-/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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
117.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
751.799 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.757
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 · 2065800