Structure of molecule 14241

Molecule card · MolClass #14241

2141720

2141720: 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
14241
InChIKey
QBISYUROHDJWJO-YALXEUMRSA-N
Canonical SMILES
COC(=O)C(CC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCc4cc(OC)c(cc4(C3))OC)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO))))C(=O)OC
Standard InChI
InChI=1S/C54H51N3O12/c1-64-42-29-35-24-25-56(31-36(35)30-43(42)65-2)49(59)44-46-52(62)69-47(34-17-9-6-10-18-34)45(33-15-7-5-8-16-33)57(46)48(37-19-11-12-21-41(37)68-27-26-58)54(44)39-28-32(22-23-40(39)55-53(54)63)14-13-20-38(50(60)66-3)51(61)67-4/h5-12,15-19,21-23,28-30,38,44-48,58H,20,24-27,31H2,1-4H3,(H,55,63)/t44-,45-,46-,47+,48+,54-/m0/s1
Stored Murcko scaffold
O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8Cc9ccccc9CC8

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
179.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
933.998 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.845
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 · 2141720