Structure of molecule 2023

Molecule card · MolClass #2023

Rifabutin

Rifabutin: 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

Imported compound names
RifabutinFlucanozole Synergizer · compound_name
MolClass ID
2023
InChIKey
KTYFUEQGJABZDI-WMVXQBDXSA-N
Canonical SMILES
CCC(C)N1CCC3(CC1)(NC4=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(C=COC5(C)(Oc6c(C)c(O)c(C2(=O))c(C4(=N3))c6(C5(=O))))OC)
Standard InChI
InChI=1S/C46H62N4O11/c1-12-24(4)50-19-17-46(18-20-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-21-16-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)22(2)14-13-15-23(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,21-22,24-27,30,37-38,41,49,52-54H,12,17-20H2,1-11H3,(H,47,57)/b14-13+,21-16+,23-15+/t22-,24?,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
Stored Murcko scaffold
N1=c2c(NC13CCNCC3)c4cc5ccc6OC(OC=CCCCCCCCCC=CC=C[CH]N4)[CH]c6c52

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
205.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
847.006 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.751
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.

  • Flucanozole Synergizer

    Dataset #3 · Rifabutin