Structure of molecule 14127

Molecule card · MolClass #14127

2141189

2141189: 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
14127
InChIKey
UJHDTDRJPOGPNT-MJPOSUMMSA-N
Canonical SMILES
COC(=O)C(CC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO)))C(=O)OC
Standard InChI
InChI=1S/C50H42N4O10S/c1-61-45(57)34(46(58)62-2)17-11-12-29-20-25-36-35(28-29)50(48(60)51-36)39(44(56)53-49-52-37-18-9-10-19-38(37)65-49)41-47(59)64-42(31-15-7-4-8-16-31)40(30-13-5-3-6-14-30)54(41)43(50)32-21-23-33(24-22-32)63-27-26-55/h3-10,13-16,18-25,28,34,39-43,55H,17,26-27H2,1-2H3,(H,51,60)(H,52,53,56)/t39-,40-,41-,42+,43+,50-/m1/s1
Stored Murcko scaffold
n1c(sc2ccccc12)N[CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
210.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
890.957 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.06
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 · 2141189