Structure of molecule 14249

Molecule card · MolClass #14249

2143025

2143025: 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
14249
InChIKey
HQAIYSKBIZGLHS-ODKUQVMCSA-N
Canonical SMILES
C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(O)cc4)C67(C(=O)N(C(=O)OCCOC)c5ccc(C#CCC(C(=O)OC)C(=O)OC)cc56)
Standard InChI
InChI=1S/C48H45N3O12/c1-5-25-49-42(53)37-39-45(56)63-40(31-16-10-7-11-17-31)38(30-14-8-6-9-15-30)51(39)41(32-20-22-33(52)23-21-32)48(37)35-28-29(13-12-18-34(43(54)60-3)44(55)61-4)19-24-36(35)50(46(48)57)47(58)62-27-26-59-2/h5-11,14-17,19-24,28,34,37-41,52H,1,18,25-27H2,2-4H3,(H,49,53)/t37-,38-,39-,40+,41+,48-/m1/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C2c7ccccc7

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
187.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
855.886 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.581
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 2143025