Molecule card · MolClass #14132

2141221

2141221: 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: 14132
InChIKey: BTFQBLQRGQKFPM-HMFYUPBTSA-N
Canonical SMILES: NC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C78(C(=O)Nc6ccc(C#CC5=CCCCC5)cc67)
Standard InChI: InChI=1S/C43H39N3O6/c44-40(48)35-37-41(49)52-38(30-14-8-3-9-15-30)36(29-12-6-2-7-13-29)46(37)39(31-19-21-32(22-20-31)51-25-24-47)43(35)33-26-28(18-23-34(33)45-42(43)50)17-16-27-10-4-1-5-11-27/h2-3,6-10,12-15,18-23,26,35-39,47H,1,4-5,11,24-25H2,(H2,44,48)(H,45,50)/t35-,36-,37-,38+,39+,43-/m1/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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.

2141397#12042
2141749#14174
2141216#14187
2141568#14188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.788 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.528; 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 · 2141221